-
1
-
-
12044258461
-
Use of the Transferred Nuclear Overhauser Effect to Determine the Conformations of Ligands Bound to Proteins
-
F. Ni and H. A. Scheraga, Acc. Chem. Res., 27, 257 (1994). Use of the Transferred Nuclear Overhauser Effect to Determine the Conformations of Ligands Bound to Proteins.
-
(1994)
Acc. Chem. Res.
, vol.27
, pp. 257
-
-
Ni, F.1
Scheraga, H.A.2
-
2
-
-
0027482556
-
NMR Relaxation and Protein Mobility
-
G. Wagner, Curr. Opin. Struct. Biol., 3, 748 (1993). NMR Relaxation and Protein Mobility.
-
(1993)
Curr. Opin. Struct. Biol.
, vol.3
, pp. 748
-
-
Wagner, G.1
-
3
-
-
0027633499
-
Prospects for NMR of Large Proteins
-
G. Wagner, J. Biomol. NMR, 3, 375 (1993). Prospects for NMR of Large Proteins.
-
(1993)
J. Biomol. NMR
, vol.3
, pp. 375
-
-
Wagner, G.1
-
4
-
-
0027166162
-
Dynamic Properties of Proteins from NMR Spectroscopy
-
A. G. Palmer III, Curr. Opin. Biotechol., 4, 385 (1993). Dynamic Properties of Proteins from NMR Spectroscopy.
-
(1993)
Curr. Opin. Biotechol.
, vol.4
, pp. 385
-
-
Palmer A.G. III1
-
5
-
-
12044252858
-
Methodological Advances in Protein NMR
-
A. Bax and S. Grzesiek, Acc. Chem. Res., 26, 131 (1993). Methodological Advances in Protein NMR.
-
(1993)
Acc. Chem. Res.
, vol.26
, pp. 131
-
-
Bax, A.1
Grzesiek, S.2
-
6
-
-
0025989570
-
NMR Studies of Molecular Complexes as a Tool in Drug Design
-
S. W. Fesik, J. Med. Chem., 34, 2937 (1991). NMR Studies of Molecular Complexes as a Tool in Drug Design.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 2937
-
-
Fesik, S.W.1
-
7
-
-
0025871254
-
Structures of Larger Proteins in Solution: Three- and Four-Dimensional Heteronuclear NMR Sspectroscopy
-
G. M. Clore and A. M. Gronenborn, Science, 252, 1390 (1991). Structures of Larger Proteins in Solution: Three- and Four-Dimensional Heteronuclear NMR Sspectroscopy.
-
(1991)
Science
, vol.252
, pp. 1390
-
-
Clore, G.M.1
Gronenborn, A.M.2
-
8
-
-
0024329563
-
Two-Dimensional Nuclear Magnetic Resonance Spectroscopy of Proteins: An Overview
-
J. L. Markley, Methods Enzymol., 176, 12 (1989). Two-Dimensional Nuclear Magnetic Resonance Spectroscopy of Proteins: An Overview.
-
(1989)
Methods Enzymol.
, vol.176
, pp. 12
-
-
Markley, J.L.1
-
9
-
-
0026597444
-
Free R Value: A Novel Statistical Quantity for Assessing the Accuracy of Crystal Structures
-
A. T. Brunger, Nature, 355, 472 (1992). Free R Value: A Novel Statistical Quantity for Assessing the Accuracy of Crystal Structures.
-
(1992)
Nature
, vol.355
, pp. 472
-
-
Brunger, A.T.1
-
10
-
-
0023140814
-
Crystallographic R Factor Refinement by Molecular Dynamics
-
A. T. Brunger, J. Kuriyan, and M. Karplus, Science, 235, 458 (1987). Crystallographic R Factor Refinement by Molecular Dynamics.
-
(1987)
Science
, vol.235
, pp. 458
-
-
Brunger, A.T.1
Kuriyan, J.2
Karplus, M.3
-
11
-
-
0026663419
-
Normal Mode Refinement: Crystallographic Refinement of Protein Dynamic Structure
-
A. Kidera and N. Go, J. Mol. Biol., 225, 457 (1992). Normal Mode Refinement: Crystallographic Refinement of Protein Dynamic Structure.
-
(1992)
J. Mol. Biol.
, vol.225
, pp. 457
-
-
Kidera, A.1
Go, N.2
-
12
-
-
0026416649
-
Low-Resolution Real-Space Envelopes: An Approach to the Ab Initio Macromolecular Phase Problem
-
S. Subbiah, Science, 252, 128 (1991). Low-Resolution Real-Space Envelopes: An Approach to the Ab Initio Macromolecular Phase Problem.
-
(1991)
Science
, vol.252
, pp. 128
-
-
Subbiah, S.1
-
14
-
-
0026506038
-
Two-Dimensional Crystallization of Membrane Proteins
-
W. Kühlbrandt, Q. Rev. Biophys., 25, 1 (1992). Two-Dimensional Crystallization of Membrane Proteins.
-
(1992)
Q. Rev. Biophys.
, vol.25
, pp. 1
-
-
Kühlbrandt, W.1
-
15
-
-
0027934929
-
Automated Comparative Modelling of Protein Structures
-
A. C. W. May and T. L. Blundell, Curr. Biol., 5, 355 (1994). Automated Comparative Modelling of Protein Structures.
-
(1994)
Curr. Biol.
, vol.5
, pp. 355
-
-
May, A.C.W.1
Blundell, T.L.2
-
16
-
-
0028009297
-
Knowledge-Based Protein Modelling
-
M. S. Johnson, N. Srinivasan, R. Sowdhamini, and T. L. Blundell, CRC Crit. Rev. Biochem. Mol. Biol., 29, 1 (1994). Knowledge-Based Protein Modelling.
-
(1994)
CRC Crit. Rev. Biochem. Mol. Biol.
, vol.29
, pp. 1
-
-
Johnson, M.S.1
Srinivasan, N.2
Sowdhamini, R.3
Blundell, T.L.4
-
17
-
-
14744303317
-
New Programs for Protein Tertiary Structure Prediction
-
J. S. Fetrow and S. H. Bryant, Bio/Technology, 11, 479 (1993). New Programs for Protein Tertiary Structure Prediction.
-
(1993)
Bio/Technology
, vol.11
, pp. 479
-
-
Fetrow, J.S.1
Bryant, S.H.2
-
18
-
-
0027373337
-
Knowledge-Based Model Building of Proteins: Concepts and Examples
-
J. Bajorath, R. Stenkamp, and A. Aruffo, Protein Sci., 2, 1798 (1993). Knowledge-Based Model Building of Proteins: Concepts and Examples.
-
(1993)
Protein Sci.
, vol.2
, pp. 1798
-
-
Bajorath, J.1
Stenkamp, R.2
Aruffo, A.3
-
19
-
-
0026030641
-
Database of Homology-Derived Protein Structures and the Structural Meaning of Sequence Alignment
-
C. Sander and R. Schneider, Proteins: Struct., Funct., Genet., 9, 56 (1991). Database of Homology-Derived Protein Structures and the Structural Meaning of Sequence Alignment.
-
(1991)
Proteins: Struct., Funct., Genet.
, vol.9
, pp. 56
-
-
Sander, C.1
Schneider, R.2
-
20
-
-
0023305986
-
Knowledge-Based Prediction of Protein Structures and the Design of Novel Molecules
-
T. L. Blundell, B. L. Sibanda, M. J. E. Sternberg, and J. M. Thornton, Nature, 326, 347 (1987). Knowledge-Based Prediction of Protein Structures and the Design of Novel Molecules.
-
(1987)
Nature
, vol.326
, pp. 347
-
-
Blundell, T.L.1
Sibanda, B.L.2
Sternberg, M.J.E.3
Thornton, J.M.4
-
21
-
-
0003476917
-
-
ESCOM, Leiden
-
H. Kubinyi, Ed., 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, 1993. See also, T. I. Oprea and C. L. Waller, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 127-181. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure - Activity Relationships. G. Greco, E. Novellino, and Y. C. Martin in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships.
-
(1993)
3D QSAR in Drug Design: Theory, Methods and Applications
-
-
Kubinyi, H.1
-
22
-
-
0031531210
-
Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure - Activity Relationships
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
H. Kubinyi, Ed., 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, 1993. See also, T. I. Oprea and C. L. Waller, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 127-181. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure - Activity Relationships. G. Greco, E. Novellino, and Y. C. Martin in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships.
-
(1997)
Reviews in Computational Chemistry
, vol.11
, pp. 127-181
-
-
Oprea, T.I.1
Waller, C.L.2
-
23
-
-
0031527565
-
Approaches to Three-Dimensional Quantitative Structure-Activity Relationships
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
H. Kubinyi, Ed., 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, 1993. See also, T. I. Oprea and C. L. Waller, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 127-181. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure - Activity Relationships. G. Greco, E. Novellino, and Y. C. Martin in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships.
-
(1997)
Reviews in Computational Chemistry
, vol.11
, pp. 183-240
-
-
Greco, G.1
Novellino, E.2
Martin, Y.C.3
-
24
-
-
0029065636
-
Receptor Surface Models. 1. Definition and Construction
-
M. A. Hahn, J. Med. Chem., 38, 2080 (1995). Receptor Surface Models. 1. Definition and Construction. M. A. Hahn and D. Rogers, J. Med. Chem., 38, 2091 (1995). Receptor Surface Models. 2. Application to Quantitative Structure Activity Relationship Studies.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2080
-
-
Hahn, M.A.1
-
25
-
-
0029007232
-
Receptor Surface Models. 2. Application to Quantitative Structure Activity Relationship Studies
-
M. A. Hahn, J. Med. Chem., 38, 2080 (1995). Receptor Surface Models. 1. Definition and Construction. M. A. Hahn and D. Rogers, J. Med. Chem., 38, 2091 (1995). Receptor Surface Models. 2. Application to Quantitative Structure Activity Relationship Studies.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2091
-
-
Hahn, M.A.1
Rogers, D.2
-
26
-
-
0025248402
-
Molecular Modeling Software and Methods for Medicinal Chemistry
-
N. C. Cohen, J. M. Blaney, C. Humblet, P. Gund, and D. C. Barry, J. Med. Chem., 33, 883 (1990). Molecular Modeling Software and Methods for Medicinal Chemistry.
-
(1990)
J. Med. Chem.
, vol.33
, pp. 883
-
-
Cohen, N.C.1
Blaney, J.M.2
Humblet, C.3
Gund, P.4
Barry, D.C.5
-
27
-
-
0001520694
-
The Use of Structural Information in Drug Design
-
M. A. Navia and M. A. Murcko, Curr. Opin. Struct. Biol., 2, 202 (1992). The Use of Structural Information in Drug Design.
-
(1992)
Curr. Opin. Struct. Biol.
, vol.2
, pp. 202
-
-
Navia, M.A.1
Murcko, M.A.2
-
28
-
-
15944378734
-
A Perspective of Modern Methods in Computer-Aided Drug Design
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York
-
L. M. Balbes, S. W. Mascarella, and D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York, 1994, Vol. 5, pp. 337-380. A Perspective of Modern Methods in Computer-Aided Drug Design.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 337-380
-
-
Balbes, L.M.1
Mascarella, S.W.2
Boyd, D.B.3
-
30
-
-
0027942499
-
Software for Structure-Based Drug Design
-
W. C. Guida, Curr. Opin. Struct. Biol., 4, 777 (1994). Software for Structure-Based Drug Design.
-
(1994)
Curr. Opin. Struct. Biol.
, vol.4
, pp. 777
-
-
Guida, W.C.1
-
31
-
-
0026764592
-
Protein Targets for Structure-Based Drug Design
-
M. D. Walkinshaw, Med. Res. Rev., 12, 317 (1992). Protein Targets for Structure-Based Drug Design.
-
(1992)
Med. Res. Rev.
, vol.12
, pp. 317
-
-
Walkinshaw, M.D.1
-
33
-
-
0028297112
-
Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design
-
J. Greer, J. W. Erickson, J. J. Baldwin, and M. D. Varney, J. Med. Chem., 37, 1035 (1994). Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1035
-
-
Greer, J.1
Erickson, J.W.2
Baldwin, J.J.3
Varney, M.D.4
-
34
-
-
0024387816
-
Thienothiopyran-2-sulfonamides: Novel Topically Active Carbonic Anhydrase Inhibitors for the Treatment of Glaucoma
-
J. J. Baldwin, G. S. Ponticello, P. S. Anderson, M. E. Christy, M. A. Murcko, W. C. Randall, H. Schwam, M. F. Sugrue, J. P. Springer, P. Gautheron, J. Grove, P. Mallorga, M.-P. Viader, B. M. McKeever, and M. A. Navia, J. Med. Chem., 32, 2510 (1989). Thienothiopyran-2-sulfonamides: Novel Topically Active Carbonic Anhydrase Inhibitors for the Treatment of Glaucoma.
-
(1989)
J. Med. Chem.
, vol.32
, pp. 2510
-
-
Baldwin, J.J.1
Ponticello, G.S.2
Anderson, P.S.3
Christy, M.E.4
Murcko, M.A.5
Randall, W.C.6
Schwam, H.7
Sugrue, M.F.8
Springer, J.P.9
Gautheron, P.10
Grove, J.11
Mallorga, P.12
Viader, M.-P.13
McKeever, B.M.14
Navia, M.A.15
-
35
-
-
0025737742
-
Design of Enzyme Inhibitors Using Iterative Protein Crystallographic Analysis
-
K. Appelt, R. J. Bacquet, C. A. Barlett, C. L. J. Booth, S. T. Freer, M. A. Fuhry, M. R. Gehring, S. M. Hermann, E. F. Howland, C. A. Janson, T. R. Jones, C.-C. Kan, V. Kathardekar, K. K. Lewis, G. P. Marzoni, D. A. Matthews, C. Mohr, E. W. Moomaw, C. A. Morse, S. J. Oatley, R. C. Ogden, M. R. Reddy, S. H. Reich, W. S. Schoettlin, W. W. Smith, M. D. Varney, J. E. Villafranca, R. W. Ward, S. Webber, S. E. Webber, K. Welsh, and J. White, J. Med. Chem., 34, 1925 (1991). Design of Enzyme Inhibitors Using Iterative Protein Crystallographic Analysis.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 1925
-
-
Appelt, K.1
Bacquet, R.J.2
Barlett, C.A.3
Booth, C.L.J.4
Freer, S.T.5
Fuhry, M.A.6
Gehring, M.R.7
Hermann, S.M.8
Howland, E.F.9
Janson, C.A.10
Jones, T.R.11
Kan, C.-C.12
Kathardekar, V.13
Lewis, K.K.14
Marzoni, G.P.15
Matthews, D.A.16
Mohr, C.17
Moomaw, E.W.18
Morse, C.A.19
Oatley, S.J.20
Ogden, R.C.21
Reddy, M.R.22
Reich, S.H.23
Schoettlin, W.S.24
Smith, W.W.25
Varney, M.D.26
Villafranca, J.E.27
Ward, R.W.28
Webber, S.29
Webber, S.E.30
Welsh, K.31
White, J.32
more..
-
36
-
-
0027458426
-
Structure-Based Design of Inhibitors of Purine Nucleoside Phosphorylase. 1. 9-(Arylmethyl) Derivatives of 9-Deazaguanine
-
J. A. Montgomery, S. Niwas, J. D. Rose, J. A. Secrist III, Y. S. Babu, C. E. Bugg, M. D. Erion, W. C. Guida, and S. E. Ealick, J. Med. Chem., 36, 55 (1993). Structure-Based Design of Inhibitors of Purine Nucleoside Phosphorylase. 1. 9-(Arylmethyl) Derivatives of 9-Deazaguanine.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 55
-
-
Montgomery, J.A.1
Niwas, S.2
Rose, J.D.3
Secrist J.A. III4
Babu, Y.S.5
Bugg, C.E.6
Erion, M.D.7
Guida, W.C.8
Ealick, S.E.9
-
37
-
-
0024992935
-
2 Symmetric Inhibitor Complexed to HIV-1 Protease
-
2 Symmetric Inhibitor Complexed to HIV-1 Protease.
-
(1990)
Science
, vol.249
, pp. 527
-
-
Erickson, J.W.1
Neidhart, D.J.2
Van Drie, J.3
Kempf, D.J.4
Wang, X.C.5
Norbeck, D.W.6
Plattner, J.J.7
Rittenhouse, J.W.8
Turon, M.9
Wideburg, N.10
Kohlbrenner, W.E.11
Simmer, R.12
Helfrich, R.13
Paul, D.A.14
Knigge, M.15
-
38
-
-
0028057975
-
Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors
-
P. Y. S. Lam, P. K. Jadhav, C. J. Eyermann, C. N. Hodge, Y. Ru, L. T. Bacheler, J. L. Meek, M. J. Otto, M. M. Rayner, Y. N. Wong, C.-H. Chang, P. C. Weber, D. A. Jackson, T. R. Sharpe, and S. Erickson-Viitanen, Science, 263, 380 (1994). Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors.
-
(1994)
Science
, vol.263
, pp. 380
-
-
Lam, P.Y.S.1
Jadhav, P.K.2
Eyermann, C.J.3
Hodge, C.N.4
Ru, Y.5
Bacheler, L.T.6
Meek, J.L.7
Otto, M.J.8
Rayner, M.M.9
Wong, Y.N.10
Chang, C.-H.11
Weber, P.C.12
Jackson, D.A.13
Sharpe, T.R.14
Erickson-Viitanen, S.15
-
39
-
-
0027287506
-
Rational Design of Potent Sialidase-Based Inhibitors of Influenza Virus Replication
-
M. von Itzstein, W. Y. Wu, G. B. Kok, M. S. Pegg, J. C. Dyason, B. Jin, T. Van Phan, M. L. Smythe, H. F. White, S. W. Oliver, P. M. Colman, J. N. Varghese, D. M. Ryan, J. M. Woods, R. C. Bethell, V. J. Hotham, J. M. Cameron, and C. R. Penn, Nature, 363, 418 (1993). Rational Design of Potent Sialidase-Based Inhibitors of Influenza Virus Replication.
-
(1993)
Nature
, vol.363
, pp. 418
-
-
Von Itzstein, M.1
Wu, W.Y.2
Kok, G.B.3
Pegg, M.S.4
Dyason, J.C.5
Jin, B.6
Van Phan, T.7
Smythe, M.L.8
White, H.F.9
Oliver, S.W.10
Colman, P.M.11
Varghese, J.N.12
Ryan, D.M.13
Woods, J.M.14
Bethell, R.C.15
Hotham, V.J.16
Cameron, J.M.17
Penn, C.R.18
-
40
-
-
0028846226
-
Crystal-Structure of HIV-1 Protease in Complex with VX-478, a Potent and Orally Bioavailable Inhibitor of the Enzyme
-
E. E. Kim, C. T. Baker, M. D. Dwyer, M. A. Murcko, B. G. Rao, R. D. Tung, and M. A. Navia, J. Am. Chem. Soc., 117, 1181 (1995). Crystal-Structure of HIV-1 Protease in Complex with VX-478, a Potent and Orally Bioavailable Inhibitor of the Enzyme.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1181
-
-
Kim, E.E.1
Baker, C.T.2
Dwyer, M.D.3
Murcko, M.A.4
Rao, B.G.5
Tung, R.D.6
Navia, M.A.7
-
41
-
-
0030039619
-
The Art and Practice of Structure-Based Drug Design: A Molecular Modeling Perspective
-
R. S. Bohacek, C. McMartin, and W. C. Guida, Med. Chem. Rev., 16, 3 (1996). The Art and Practice of Structure-Based Drug Design: A Molecular Modeling Perspective.
-
(1996)
Med. Chem. Rev.
, vol.16
, pp. 3
-
-
Bohacek, R.S.1
McMartin, C.2
Guida, W.C.3
-
42
-
-
0008589609
-
Recent Successes and Continuing Limitations in Computer-Aided Drug Design
-
P. S. Charifson, Ed., Dekker, New York
-
P. S. Charifson and I. D. Kuntz, in Practical Applications of Computer-Aided Drug Design, P. S. Charifson, Ed., Dekker, New York, 1997, pp. 1-37. Recent Successes and Continuing Limitations in Computer-Aided Drug Design.
-
(1997)
Practical Applications of Computer-Aided Drug Design
, pp. 1-37
-
-
Charifson, P.S.1
Kuntz, I.D.2
-
43
-
-
0346670921
-
Ligand Design
-
H. Kubinyi, Ed., ESCOM, Leiden
-
H.-J. Böhm, in 3D-QSAR in Drug Design: Theory, Methods and Applications, H. Kubinyi, Ed., ESCOM, Leiden, 1993, pp.386-405. Ligand Design.
-
(1993)
3D-QSAR in Drug Design: Theory, Methods and Applications
, pp. 386-405
-
-
Böhm, H.-J.1
-
44
-
-
0028493139
-
Current Methods for Site-Directed Structure Generation
-
R. A. Lewis and A. R. Leach, J. Comput.-Aided Mol. Design, 8, 467 (1994). Current Methods for Site-Directed Structure Generation.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 467
-
-
Lewis, R.A.1
Leach, A.R.2
-
45
-
-
0031487738
-
Current Issues in De Novo Molecular Design
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
D. E. Clark, C. W. Murray, and J. Li, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 67-125. Current Issues in De Novo Molecular Design.
-
(1997)
Reviews in Computational Chemistry
, vol.11
, pp. 67-125
-
-
Clark, D.E.1
Murray, C.W.2
Li, J.3
-
46
-
-
0002435227
-
An Introduction to De Novo Ligand Design
-
P. S. Charifson, Ed., Dekker, New York
-
M. A. Murcko, in Practical Applications of Computer-Aided Drug Design, P. S. Charifson, Ed., Dekker, New York, 1997, pp. 305-354. An Introduction to De Novo Ligand Design.
-
(1997)
Practical Applications of Computer-Aided Drug Design
, pp. 305-354
-
-
Murcko, M.A.1
-
47
-
-
0029623184
-
Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes
-
Ajay and M. A. Murcko, J. Med. Chem., 38, 4953 (1995). Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 4953
-
-
Ajay1
Murcko, M.A.2
-
48
-
-
0002387939
-
The Prediction of Ligand Binding Energies
-
P. S. Charifson, Ed., Dekker, New York
-
Ajay, P. F. Stouten, and M. A. Murcko, in Practical Applications of Computer-Aided Drug Design, P. S. Charifson, Ed., Dekker, New York, 1997, pp. 355-410. The Prediction of Ligand Binding Energies.
-
(1997)
Practical Applications of Computer-Aided Drug Design
, pp. 355-410
-
-
Ajay1
Stouten, P.F.2
Murcko, M.A.3
-
49
-
-
0021871375
-
A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules
-
P. J. Goodford, J. Med. Chem., 28, 849 (1985). A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules.
-
(1985)
J. Med. Chem.
, vol.28
, pp. 849
-
-
Goodford, P.J.1
-
50
-
-
0024566942
-
New Hydrogen-Bond Potentials for Use in Determining Energetically Favorable Binding Sites in Molecules of Known Structure
-
D. N. A. Boobbyer, P. J. Goodford, P. M. McWhinnie, and R. C. Wade, J. Med. Chem., 32, 1083 (1989). New Hydrogen-Bond Potentials for Use in Determining Energetically Favorable Binding Sites in Molecules of Known Structure.
-
(1989)
J. Med. Chem.
, vol.32
, pp. 1083
-
-
Boobbyer, D.N.A.1
Goodford, P.J.2
McWhinnie, P.M.3
Wade, R.C.4
-
51
-
-
0027439587
-
Further Development of Hydrogen Bond Functions for Use in Determining Energetically Favorable Binding Sites on Molecules of Known Structure. I. Ligand Probe Groups with the Ability to Form Two Hydrogen Bonds
-
R. C. Wade, K. J. Clark, and P. J. Goodford, J. Med. Chem., 36, 140 (1993). Further Development of Hydrogen Bond Functions for Use in Determining Energetically Favorable Binding Sites on Molecules of Known Structure. I. Ligand Probe Groups with the Ability to Form Two Hydrogen Bonds.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 140
-
-
Wade, R.C.1
Clark, K.J.2
Goodford, P.J.3
-
52
-
-
0027510004
-
Further Development of Hydrogen Bond Functions for Use in Determining Energetically Favorable Binding Sites on Molecules of Known Structure. 2. Ligand Probe Groups with the Ability to Form More than Two Hydrogen Bonds
-
R. C. Wade and P. J. Goodford, J. Med. Chem., 36, 148 (1993). Further Development of Hydrogen Bond Functions for Use in Determining Energetically Favorable Binding Sites on Molecules of Known Structure. 2. Ligand Probe Groups with the Ability to Form More than Two Hydrogen Bonds.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 148
-
-
Wade, R.C.1
Goodford, P.J.2
-
53
-
-
0005304561
-
Molecular Interaction Fields
-
H. Kubinyi, Ed., ESCOM, Leiden
-
R. C. Wade, in 3D-QSAR in Drug Design: Theory, Methods and Applications, H. Kubinyi, Ed., ESCOM, Leiden, 1993, pp. 486-505. Molecular Interaction Fields.
-
(1993)
3D-QSAR in Drug Design: Theory, Methods and Applications
, pp. 486-505
-
-
Wade, R.C.1
-
54
-
-
0028324779
-
2 Inhibitors
-
2 Inhibitors.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 337
-
-
Pisabarro, M.T.1
Ortiz, A.R.2
Palomer, A.3
Cabré, F.4
García, L.5
Wade, R.C.6
Gago, F.7
Mauleón, D.8
Carganico, G.9
-
56
-
-
0030040103
-
Improved Binding of Cytochrome P450cam Substrate Analogs Designed to Fill Extra Space in the Substrate Binding Pocket
-
V. Helms, E. Deprez, E. Gill, C. Barret, G. Hui Bon Hoa, and R. C. Wade, Biochemistry, 35, 1485 (1996). Improved Binding of Cytochrome P450cam Substrate Analogs Designed to Fill Extra Space in the Substrate Binding Pocket.
-
(1996)
Biochemistry
, vol.35
, pp. 1485
-
-
Helms, V.1
Deprez, E.2
Gill, E.3
Barret, C.4
Hui Bon Hoa, G.5
Wade, R.C.6
-
57
-
-
0023438480
-
A Method for Fast Energy Estimation and Visualization of Protein-Ligand Interactions
-
N. Tomioka, A. Itai, and Y. Iitaka, J. Comput.-Aided Mol. Design, 1, 197 (1987). A Method for Fast Energy Estimation and Visualization of Protein-Ligand Interactions.
-
(1987)
J. Comput.-Aided Mol. Design
, vol.1
, pp. 197
-
-
Tomioka, N.1
Itai, A.2
Iitaka, Y.3
-
58
-
-
85023560958
-
Real-Time Estimation and Visualization of Protein - Ligand Interaction on 3D Graphics Display
-
Y. Iitaka and A. Itai, Eds., University of Tokyo Press, Tokyo
-
N. Tomioka, A. Itai, and Y. Iitaka, in Three-Dimensional Structures and Drug Action, Y. Iitaka and A. Itai, Eds., University of Tokyo Press, Tokyo, 1987, pp. 186-194. Real-Time Estimation and Visualization of Protein - Ligand Interaction on 3D Graphics Display.
-
(1987)
Three-Dimensional Structures and Drug Action
, pp. 186-194
-
-
Tomioka, N.1
Itai, A.2
Iitaka, Y.3
-
59
-
-
0028491136
-
GREEN: A Program Package for Docking Studies in Rational Drug Design
-
N. Tomioka and A. Itai, J. Comput.-Aided Mol. Design, 8, 347 (1994). GREEN: A Program Package for Docking Studies in Rational Drug Design.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 347
-
-
Tomioka, N.1
Itai, A.2
-
60
-
-
0024549279
-
Automated Site-Directed Drug Design: A General Algorithm for Knowledge Acquisition about HydrogenBonding Regions at Protein Surfaces
-
D. J. Dansiger and P. M. Dean, Proc. R. Soc. London, B236, 101 (1989). Automated Site-Directed Drug Design: A General Algorithm for Knowledge Acquisition About HydrogenBonding Regions at Protein Surfaces.
-
(1989)
Proc. R. Soc. London
, vol.B236
, pp. 101
-
-
Dansiger, D.J.1
Dean, P.M.2
-
61
-
-
0024498660
-
Automatic Site-Directed Drug Design: The Prediction and Observation of Ligand Point Positions at Hydrogen-Bonding Regions on Protein Surfaces
-
D. J. Dansiger and P. M. Dean, Proc. R. Soc. London, B236, 115 (1989). Automatic Site-Directed Drug Design: The Prediction and Observation of Ligand Point Positions at Hydrogen-Bonding Regions on Protein Surfaces.
-
(1989)
Proc. R. Soc. London
, vol.B236
, pp. 115
-
-
Dansiger, D.J.1
Dean, P.M.2
-
63
-
-
0029450365
-
Hydration in Drug Design. 1. Multiple Hydrogen-Bonding Features of Water Molecules in Mediating Protein-Ligand Interactions
-
C. S. Poornima and P. M. Dean, J. Comput.-Aided Mol. Design, 9, 500 (1995). Hydration in Drug Design. 1. Multiple Hydrogen-Bonding Features of Water Molecules in Mediating Protein-Ligand Interactions.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 500
-
-
Poornima, C.S.1
Dean, P.M.2
-
64
-
-
0029444719
-
Hydration in Drug Design. 2. Influence of Local Site Surface Shape on Water Binding
-
C. S. Poornima and P. M. Dean, J. Comput.-Aided Mol. Design, 9, 513 (1995). Hydration in Drug Design. 2. Influence of Local Site Surface Shape on Water Binding.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 513
-
-
Poornima, C.S.1
Dean, P.M.2
-
65
-
-
0029450636
-
Hydration in Drug Design. 3. Conserved Water Molecules at the Ligand-Binding Sites of Homologous Proteins
-
C. S. Poornima and P. M. Dean, J. Comput.-Aided Mol. Design, 9, 521 (1995). Hydration in Drug Design. 3. Conserved Water Molecules at the Ligand-Binding Sites of Homologous Proteins.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 521
-
-
Poornima, C.S.1
Dean, P.M.2
-
66
-
-
0025916872
-
Functionality Maps of Binding Sites: A Multiple Copy Simultaneous Search Method
-
A. Miranker and M. Karplus, Proteins: Struct., Funct., Genet., 11, 29 (1991). Functionality Maps of Binding Sites: A Multiple Copy Simultaneous Search Method.
-
(1991)
Proteins: Struct., Funct., Genet.
, vol.11
, pp. 29
-
-
Miranker, A.1
Karplus, M.2
-
67
-
-
0027219536
-
Multiple Copy Simultaneous Search and Construction of Ligands in Binding Sites: Applications to Inhibitors of HIV-1 Aspartic Proteinase
-
A. Caflisch, A. Miranker, and M. Karplus, J. Med. Chem., 36, 2142 (1993). Multiple Copy Simultaneous Search and Construction of Ligands in Binding Sites: Applications to Inhibitors of HIV-1 Aspartic Proteinase.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2142
-
-
Caflisch, A.1
Miranker, A.2
Karplus, M.3
-
68
-
-
0026780930
-
A Multiple-Start Monte-Carlo Docking Method
-
T. N. Hart and R. J. Read, Proteins: Struct., Funct., Genet., 13, 206 (1992). A Multiple-Start Monte-Carlo Docking Method.
-
(1992)
Proteins: Struct., Funct., Genet.
, vol.13
, pp. 206
-
-
Hart, T.N.1
Read, R.J.2
-
69
-
-
0025635729
-
Distance-Constrained Molecular Docking by Simulated Annealing
-
S.-Y. Yue, Protein Eng., 4, 177 (1990). Distance-Constrained Molecular Docking by Simulated Annealing.
-
(1990)
Protein Eng.
, vol.4
, pp. 177
-
-
Yue, S.-Y.1
-
70
-
-
0025815176
-
Calculation of Rotational States of Flexible Molecules Using Simulated Annealing
-
S. R. Wilson and F. Guarneri, Tetrahedron Lett., 32, 3601 (1991). Calculation of Rotational States of Flexible Molecules Using Simulated Annealing.
-
(1991)
Tetrahedron Lett.
, vol.32
, pp. 3601
-
-
Wilson, S.R.1
Guarneri, F.2
-
71
-
-
84973610749
-
A Rapidly Convergent Simulation Method: Mixed Monte Carlo/Stochastic Dynamics
-
F. Guarnieri and W. C. Still, J. Comput. Chem., 15, 1302 (1994). A Rapidly Convergent Simulation Method: Mixed Monte Carlo/Stochastic Dynamics.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 1302
-
-
Guarnieri, F.1
Still, W.C.2
-
72
-
-
0026721978
-
Monte Carlo Docking of Oligopeptides to Proteins
-
A. Caflisch, P. Niederer, and M. Anliker, Proteins: Struct., Fund., Genet., 13, 223 (1992). Monte Carlo Docking of Oligopeptides to Proteins.
-
(1992)
Proteins: Struct., Fund., Genet.
, vol.13
, pp. 223
-
-
Caflisch, A.1
Niederer, P.2
Anliker, M.3
-
73
-
-
0023430366
-
Monte-Carlo Minimization Approach to the Multiple-Minima Problem in Protein Folding
-
Z. Li and H. A. Scheraga, Proc. Natl. Acad. Sci. USA, 84, 6611 (1987). Monte-Carlo Minimization Approach to the Multiple-Minima Problem in Protein Folding.
-
(1987)
Proc. Natl. Acad. Sci. USA
, vol.84
, pp. 6611
-
-
Li, Z.1
Scheraga, H.A.2
-
74
-
-
0002643703
-
Hydrophobic Fields
-
H. Kubinyi, Ed., ESCOM
-
D. J. Abraham and G. E. Kellogg, in 3D-QSAR in Drug Design, H. Kubinyi, Ed., ESCOM, 1993, pp. 506-522. Hydrophobic Fields.
-
(1993)
3D-QSAR in Drug Design
, pp. 506-522
-
-
Abraham, D.J.1
Kellogg, G.E.2
-
75
-
-
0026292147
-
HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA
-
G. E. Kellogg, S. F. Semus, and D. J. Abraham, J. Comput.-Aided Mol. Design, 5, 545 (1991). HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA. G. E. Kellogg, G. S. Joshi, and D. J. Abraham, Med. Chem. Res., 1, 444 (1992). New Tools for Modeling and Understanding Hydrophobicity and Hydrophobic Interactions.
-
(1991)
J. Comput.-Aided Mol. Design
, vol.5
, pp. 545
-
-
Kellogg, G.E.1
Semus, S.F.2
Abraham, D.J.3
-
76
-
-
0026292147
-
New Tools for Modeling and Understanding Hydrophobicity and Hydrophobic Interactions
-
G. E. Kellogg, S. F. Semus, and D. J. Abraham, J. Comput.-Aided Mol. Design, 5, 545 (1991). HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA. G. E. Kellogg, G. S. Joshi, and D. J. Abraham, Med. Chem. Res., 1, 444 (1992). New Tools for Modeling and Understanding Hydrophobicity and Hydrophobic Interactions.
-
(1992)
Med. Chem. Res.
, vol.1
, pp. 444
-
-
Kellogg, G.E.1
Joshi, G.S.2
Abraham, D.J.3
-
77
-
-
0026080846
-
Allosteric Modifiers of Hemoglobin. 2. Crystallographicallly Determined Binding Sites and Hydrophobic Binding/Interaction Analysis of Novel Hemoglobin Oxygen Effectors
-
F. C. Wireko, G. E. Kellogg, and D. J. Abraham, J. Med. Chem., 34, 758 (1991). Allosteric Modifiers of Hemoglobin. 2. Crystallographicallly Determined Binding Sites and Hydrophobic Binding/Interaction Analysis of Novel Hemoglobin Oxygen Effectors.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 758
-
-
Wireko, F.C.1
Kellogg, G.E.2
Abraham, D.J.3
-
78
-
-
0028373666
-
The Effect of Physical Organic Properties on Hydrophobic Fields
-
See also references therein
-
D. J. Abraham and G. E. Kellogg, J. Comput.-Aided Mol. Design, 8, 41 (1994). The Effect of Physical Organic Properties on Hydrophobic Fields. See also references therein.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 41
-
-
Abraham, D.J.1
Kellogg, G.E.2
-
79
-
-
0031517389
-
Computational Approaches to Lipophilicity: Methods and Applications
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
See also, P.-A. Carrupt, B. Testa, and P. Gaillard, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 241-315. Computational Approaches to Lipophilicity: Methods and Applications.
-
(1997)
Reviews in Computational Chemistry
, vol.11
, pp. 241-315
-
-
Carrupt, P.-A.1
Testa, B.2
Gaillard, P.3
-
80
-
-
0027193713
-
GroupBuild: A Fragment-Based Method for De Novo Drug Design
-
S. H. Rotstein and M. A. Murcko, J. Med. Chem., 36, 1700 (1993). GroupBuild: A Fragment-Based Method for De Novo Drug Design.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1700
-
-
Rotstein, S.H.1
Murcko, M.A.2
-
81
-
-
0017411710
-
The Protein Data Bank: A Computer-Based Archival File for Macromolecular Structures
-
F. C. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer, M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, and M. Tisumi, J. Mol. Biol., 112, 535 (1977). The Protein Data Bank: A Computer-Based Archival File for Macromolecular Structures.
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer, E.F.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tisumi, M.9
-
82
-
-
11644328584
-
Systematic Analysis of Structural Data as a Research Technique in Organic Chemistry
-
F. H. Allen, O. Kennard, and R. Taylor, Acc. Chem. Res., 16, 146 (1983). Systematic Analysis of Structural Data as a Research Technique in Organic Chemistry.
-
(1983)
Acc. Chem. Res.
, vol.16
, pp. 146
-
-
Allen, F.H.1
Kennard, O.2
Taylor, R.3
-
83
-
-
0029584688
-
What Makes a Binding Site a Binding Site?
-
D. Ringe, Curr. Opin. Struct. Biol., 5, 825 (1995). What Makes a Binding Site a Binding Site?
-
(1995)
Curr. Opin. Struct. Biol.
, vol.5
, pp. 825
-
-
Ringe, D.1
-
84
-
-
0026570977
-
CLIX: A Search Algorithm for Finding Novel Ligands Capable of Binding Proteins of Known Three-Dimensional Structure
-
M. C. Lawrence and P. C. Davis, Proteins: Struct., Funct., Genet., 12, 31 (1992). CLIX: A Search Algorithm for Finding Novel Ligands Capable of Binding Proteins of Known Three-Dimensional Structure.
-
(1992)
Proteins: Struct., Funct., Genet.
, vol.12
, pp. 31
-
-
Lawrence, M.C.1
Davis, P.C.2
-
85
-
-
0026813925
-
The Computer Program LUDI: A New Method for the De Novo Design of Enzyme Inhibitors
-
H.-J. Böhm, J. Comput.-Aided Mol. Design. 6, 61 (1992). The Computer Program LUDI: A New Method for the De Novo Design of Enzyme Inhibitors.
-
(1992)
J. Comput.-Aided Mol. Design.
, vol.6
, pp. 61
-
-
Böhm, H.-J.1
-
86
-
-
0027027467
-
Rule-Based Automatic Design of New Substituents for Enzyme Inhibitor Leads
-
H.-J. Böhm, J. Comput.-Aided Mol. Design, 6, 593 (1992). Rule-Based Automatic Design of New Substituents for Enzyme Inhibitor Leads.
-
(1992)
J. Comput.-Aided Mol. Design
, vol.6
, pp. 593
-
-
Böhm, H.-J.1
-
87
-
-
0029083247
-
Design, Synthesis, and X-Ray Crystallographic Studies of Novel FKBP12 Ligands
-
R. E. Babine, T. M. Bleckman, C. R. Kissinger, R. Showalter, L. A. Pelletier, C. Lewis, K. Tucker, E. Moomaw, H. E. Parge, and J. E. Villafranca, Bioorg. Med. Chem. Lett., 5, 1719 (1995). Design, Synthesis, and X-Ray Crystallographic Studies of Novel FKBP12 Ligands.
-
(1995)
Bioorg. Med. Chem. Lett.
, vol.5
, pp. 1719
-
-
Babine, R.E.1
Bleckman, T.M.2
Kissinger, C.R.3
Showalter, R.4
Pelletier, L.A.5
Lewis, C.6
Tucker, K.7
Moomaw, E.8
Parge, H.E.9
Villafranca, J.E.10
-
88
-
-
0026848170
-
Search of New Lead Compounds for Trypanosomiasis Drug Design: A Protein Structure-Based Linked-Eragment Approach
-
C. L. M. J. Verlinde, G. Rudenko, and W. G. J. Hol, J. Comput.-Aided Mol. Design, 6, 131 (1992). Search of New Lead Compounds for Trypanosomiasis Drug Design: A Protein Structure-Based Linked-Eragment Approach.
-
(1992)
J. Comput.-Aided Mol. Design
, vol.6
, pp. 131
-
-
Verlinde, C.L.M.J.1
Rudenko, G.2
Hol, W.G.J.3
-
89
-
-
0028287528
-
The Use of Composite Crystal-Field Environments in Molecular Recognition and the De Novo Design of Protein Ligands
-
G. Klebe, J. Mol. Biol., 237, 212 (1994). The Use of Composite Crystal-Field Environments in Molecular Recognition and the De Novo Design of Protein Ligands.
-
(1994)
J. Mol. Biol.
, vol.237
, pp. 212
-
-
Klebe, G.1
-
90
-
-
0030534377
-
Similarity Searching in Databases of Chemical Structures
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
G. M. Downs and P. Willett, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 1-66. Similarity Searching in Databases of Chemical Structures.
-
(1995)
Reviews in Computational Chemistry
, vol.7
, pp. 1-66
-
-
Downs, G.M.1
Willett, P.2
-
91
-
-
0030534012
-
Three-Dimensional Structure Searches
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
A. C. Good and J. S. Mason, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 67-118. Three-Dimensional Structure Searches.
-
(1995)
Reviews in Computational Chemistry
, vol.7
, pp. 67-118
-
-
Good, A.C.1
Mason, J.S.2
-
92
-
-
0024503067
-
Automated Site-Directed Drug Design: The Concept of Spacer Skeletons for Primary Structure Generation
-
R. A. Lewis and P. M. Dean, Proc. R. Soc. London, B236, 125 (1989). Automated Site-Directed Drug Design: The Concept of Spacer Skeletons for Primary Structure Generation.
-
(1989)
Proc. R. Soc. London
, vol.B236
, pp. 125
-
-
Lewis, R.A.1
Dean, P.M.2
-
93
-
-
0024501968
-
Automated Site-Directed Drug Design: The Formation of Molecular Templates in Primary Structure Generation
-
R. A. Lewis and P. M. Dean, Proc. R. Soc. London. B236, 141 (1989). Automated Site-Directed Drug Design: The Formation of Molecular Templates in Primary Structure Generation.
-
(1989)
Proc. R. Soc. London
, vol.B236
, pp. 141
-
-
Lewis, R.A.1
Dean, P.M.2
-
94
-
-
0025440351
-
Automated Site-Directed Drug Design: Approaches to the Formation of 3D Molecular Graphs
-
R. A. Lewis, J. Comput.-Aided Mol. Design, 4, 205 (1990). Automated Site-Directed Drug Design: Approaches to the Formation of 3D Molecular Graphs.
-
(1990)
J. Comput.-Aided Mol. Design
, vol.4
, pp. 205
-
-
Lewis, R.A.1
-
95
-
-
0026694615
-
Automated Site-Directed Drug Design Using Molecular Lattices
-
R. A. Lewis, D. C. Roe, C. Huang, T. E. Ferrin, R. Langridge, and J. D. Kuntz, J. Mol. Graphics, 10, 66 (1992). Automated Site-Directed Drug Design Using Molecular Lattices.
-
(1992)
J. Mol. Graphics
, vol.10
, pp. 66
-
-
Lewis, R.A.1
Roe, D.C.2
Huang, C.3
Ferrin, T.E.4
Langridge, R.5
Kuntz, J.D.6
-
96
-
-
0026928597
-
Automated Site-Directed Drug Design: A Method for the Generation of General 3D Molecular Graphs
-
R. A. Lewis, J. Mol. Graphics, 10, 131 (1992). Automated Site-Directed Drug Design: A Method for the Generation of General 3D Molecular Graphs.
-
(1992)
J. Mol. Graphics
, vol.10
, pp. 131
-
-
Lewis, R.A.1
-
97
-
-
0346029061
-
An Algorithm for Connecting Docked Fragments
-
University of York, UK, March 28
-
S. R. Kilvington and A. R. Leach, Molecular Graphics Society Meeting, University of York, UK, March 28, 1993. An Algorithm for Connecting Docked Fragments.
-
(1993)
Molecular Graphics Society Meeting
-
-
Kilvington, S.R.1
Leach, A.R.2
-
98
-
-
84986532188
-
A Ring-Bracing Approach to Computer-Assisted Ligand Design
-
A. R. Leach and R. A. Lewis, J. Comput. Chem., 15, 233 (1994). A Ring-Bracing Approach to Computer-Assisted Ligand Design.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 233
-
-
Leach, A.R.1
Lewis, R.A.2
-
99
-
-
0023977089
-
The Midas Display System
-
T. E. Ferrin, C. C. Huang, L. E. Jarvis, and R. Langridge, J. Mol. Graphics, 6, 13 (1988). The Midas Display System.
-
(1988)
J. Mol. Graphics
, vol.6
, pp. 13
-
-
Ferrin, T.E.1
Huang, C.C.2
Jarvis, L.E.3
Langridge, R.4
-
100
-
-
0023478807
-
Predicting Antibody Hypervariable Loop Conformation. 1. Ensembles of Random Conformations for Ringlike Structures
-
P. S. Shenkin, D. L. Yarmush, R. M. Fine, H. Wang, and C. Levinthal, Biopolymers, 26, 2053 (1987). Predicting Antibody Hypervariable Loop Conformation. 1. Ensembles of Random Conformations for Ringlike Structures.
-
(1987)
Biopolymers
, vol.26
, pp. 2053
-
-
Shenkin, P.S.1
Yarmush, D.L.2
Fine, R.M.3
Wang, H.4
Levinthal, C.5
-
101
-
-
0012257335
-
CAVEAT: A Program to Facilitate the Structure-Derived Design of Biologically Active Molecules
-
Special Publication of the Royal Chemical Society
-
P. A. Bartlett, G. T. Shea, S. J. Telfer, and S. Waterman, in Molecular Recognition in Chemical and Biological Problems, Special Publication of the Royal Chemical Society, 78, 182 (1989). CAVEAT: A Program to Facilitate the Structure-Derived Design of Biologically Active Molecules.
-
(1989)
Molecular Recognition in Chemical and Biological Problems
, vol.78
, pp. 182
-
-
Bartlett, P.A.1
Shea, G.T.2
Telfer, S.J.3
Waterman, S.4
-
102
-
-
0028380643
-
CAVEAT: A Program to Facilitate the Design of Organic Molecules
-
G. Lauri and P. A. Bartlett, J. Comput.-Aided Mol. Design, 8, 51 (1994). CAVEAT: A Program to Facilitate the Design of Organic Molecules.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 51
-
-
Lauri, G.1
Bartlett, P.A.2
-
103
-
-
0028282687
-
HOOK: A Program for Finding Novel Molecular Architectures That Satisfy the Chemical and Steric Requirements of a Macromolecule Binding Site
-
M. B. Eisen, D. C. Wiley, M. Karplus, and R. E. Hubbard, Proteins: Struct., Funct., Genet., 19, 199 (1994). HOOK: A Program for Finding Novel Molecular Architectures That Satisfy the Chemical and Steric Requirements of a Macromolecule Binding Site.
-
(1994)
Proteins: Struct., Funct., Genet.
, vol.19
, pp. 199
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
104
-
-
0001391169
-
SPLICE: A Program to Assemble Partial Query Solutions from Three-Dimensional Database Searches into Novel Ligands
-
C. M. Ho and G. R. Marshall, J. Comput-Aided Mol. Design, 7, 623 (1993). SPLICE: A Program to Assemble Partial Query Solutions from Three-Dimensional Database Searches into Novel Ligands.
-
(1993)
J. Comput-Aided Mol. Design
, vol.7
, pp. 623
-
-
Ho, C.M.1
Marshall, G.R.2
-
105
-
-
0027546998
-
FOUNDATION: A Program to Retrieve All Possible Structures Containing a User-Defined Minimum Number of Matching Query Elements from Three-Dimensional Databases
-
C. M. Ho and G. R. Marshall, J. Comput.-Aided Mol. Design, 7, 3 (1993). FOUNDATION: A Program to Retrieve All Possible Structures Containing a User-Defined Minimum Number of Matching Query Elements from Three-Dimensional Databases.
-
(1993)
J. Comput.-Aided Mol. Design
, vol.7
, pp. 3
-
-
Ho, C.M.1
Marshall, G.R.2
-
106
-
-
0028923997
-
De Novo Design of Ligands
-
Biotechnology Computing, IEEE Computer Society Press, Los Alamitos, CA
-
C. M. W. Ho and G. R. Marshall, Proceedings of the 27th Hawaiian International Conference on Systems Sciences, Biotechnology Computing, IEEE Computer Society Press, Los Alamitos, CA, 1994, Vol. 5, pp. 213-222. De Novo Design of Ligands.
-
(1994)
Proceedings of the 27th Hawaiian International Conference on Systems Sciences
, vol.5
, pp. 213-222
-
-
Ho, C.M.W.1
Marshall, G.R.2
-
107
-
-
0029242926
-
DBMAKER: A Set of Programs Designed to Generate Three-Dimensional Databases Based upon User-Specified Criteria
-
C. M. W. Ho and G. R. Marshall, J. Comput.-Aided Mol. Design, 9, 65 (1995). DBMAKER: A Set of Programs Designed to Generate Three-Dimensional Databases Based upon User-Specified Criteria.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 65
-
-
Ho, C.M.W.1
Marshall, G.R.2
-
108
-
-
0025656474
-
Cavity Search: An Algorithm for the Isolation and Display of Cavity-Like Binding Regions
-
C. M. W. Ho and G. R. Marshall, J. Comput.-Aided Mol. Design, 4, 337 (1990). Cavity Search: An Algorithm for the Isolation and Display of Cavity-Like Binding Regions.
-
(1990)
J. Comput.-Aided Mol. Design
, vol.4
, pp. 337
-
-
Ho, C.M.W.1
Marshall, G.R.2
-
109
-
-
0027136267
-
The NEWLEAD Program: A New Method for the Design of Candidate Structures from Pharmacophoric Hypotheses
-
V. Tschinke and N. C. Cohen, J. Med. Chem., 36, 3863 (1993). The NEWLEAD Program: A New Method for the Design of Candidate Structures from Pharmacophoric Hypotheses.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 3863
-
-
Tschinke, V.1
Cohen, N.C.2
-
110
-
-
0029242576
-
PRO_LIGAND: An Approach to De Novo Drug Design. 1. Application to the Design of Organic Molecules
-
D. E. Clark, D. Frenkel, S. A. Levy, J. Li, C. W. Murray, B. Robson, B. Waszkowycz, and D. R. Westhead, J. Comput.-Aided Mol. Design, 9, 13 (1995). PRO_LIGAND: An Approach to De Novo Drug Design. 1. Application to the Design of Organic Molecules.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 13
-
-
Clark, D.E.1
Frenkel, D.2
Levy, S.A.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
Westhead, D.R.8
-
111
-
-
0028081385
-
PRO_LIGAND: An Approach to De Novo Molecular Design. 2. Design of Novel Molecules from Molecular Field Analysis (MFA) Models and Pharmacophores
-
B. Waszkowcycz, D. E. Clark, D. Frenkel, J. Li, C. W. Murray, B. Robson, and D. R. Westhead, J. Med. Chem., 37, 3994 (1994). PRO_LIGAND: An Approach to De Novo Molecular Design. 2. Design of Novel Molecules from Molecular Field Analysis (MFA) Models and Pharmacophores.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3994
-
-
Waszkowcycz, B.1
Clark, D.E.2
Frenkel, D.3
Li, J.4
Murray, C.W.5
Robson, B.6
Westhead, D.R.7
-
112
-
-
0347920692
-
Exhaustive Search for Molecular Linkers in Structure-Based Drug Design
-
March 13-18, San Diego, CA, COMP 50
-
P. W. Rose, Abstracts of the 207th American Chemical Society National Meeting, March 13-18, 1994, San Diego, CA, COMP 50. Exhaustive Search for Molecular Linkers in Structure-Based Drug Design.
-
(1994)
Abstracts of the 207th American Chemical Society National Meeting
-
-
Rose, P.W.1
-
113
-
-
0027656637
-
Structure Design: An Artificial Intelligence-Based Method for the Design of Molecules under Geometrical Constraints
-
A. A. Cohen and S. E. Shatzmiller, J. Mol. Graphics, 11, 166 (1993). Structure Design: An Artificial Intelligence-Based Method for the Design of Molecules Under Geometrical Constraints.
-
(1993)
J. Mol. Graphics
, vol.11
, pp. 166
-
-
Cohen, A.A.1
Shatzmiller, S.E.2
-
114
-
-
0004976810
-
Searching for Pharmacophores in Large Coordinate Databases and Its Use in Drug Design
-
R. P. Sheridan, A. Rusinko III, R. Nilakantan, and R. Venkataraghavan, Proc. Natl. Acad. Sci. USA, 86, 8165 (1989). Searching for Pharmacophores in Large Coordinate Databases and Its Use in Drug Design.
-
(1989)
Proc. Natl. Acad. Sci. USA
, vol.86
, pp. 8165
-
-
Sheridan, R.P.1
Rusinko A. III2
Nilakantan, R.3
Venkataraghavan, R.4
-
115
-
-
0024725804
-
ALADDIN: An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophore Recognition from Geometric, Steric, and Substructure Searching of Three-Dimensional Molecular Structures
-
J. H. Van Drie, D. Weininger, and Y. C. Martin, J. Comput.-Aided Mol. Design, 3, 225 (1989). ALADDIN: An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophore Recognition from Geometric, Steric, and Substructure Searching of Three-Dimensional Molecular Structures.
-
(1989)
J. Comput.-Aided Mol. Design
, vol.3
, pp. 225
-
-
Van Drie, J.H.1
Weininger, D.2
Martin, Y.C.3
-
116
-
-
0343068381
-
Pharmacophoric Pattern Matching in Files of 3-D Chemical Structures: Selection of Interatomic Distance Screens
-
S. E. Jakes and P. Willen, J. Mol. Graphics, 4, 12 (1986). Pharmacophoric Pattern Matching in Files of 3-D Chemical Structures: Selection of Interatomic Distance Screens.
-
(1986)
J. Mol. Graphics
, vol.4
, pp. 12
-
-
Jakes, S.E.1
Willen, P.2
-
117
-
-
0026642983
-
3D Database Searching in Drug Design
-
Y. C. Martin, J. Med. Chem., 35, 2145 (1992). 3D Database Searching in Drug Design.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 2145
-
-
Martin, Y.C.1
-
118
-
-
85050542952
-
Searching Databases of Three-Dimensional Structure
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
Y. C. Martin, M. G. Bures, and P. Willett, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 213-264. Searching Databases of Three-Dimensional Structure.
-
(1990)
Reviews in Computational Chemistry
, vol.1
, pp. 213-264
-
-
Martin, Y.C.1
Bures, M.G.2
Willett, P.3
-
119
-
-
0347290499
-
-
note
-
The Available Chemicals Directory (ACD) and a variety of other 3D chemical databases are available from MDL Information Systems (Reed Elsevier), 14600 Catalina Street, San Leandro, CA 94577. Also, see the Appendix of the present volume.
-
-
-
-
120
-
-
0025988461
-
Automatic Creation of Drug Candidate Structures Based on Receptor Structure - Starting Point for Artificial Lead Generation
-
Y. Nishibata and A. Itai, Tetrahedron, 47, 8985 (1991). Automatic Creation of Drug Candidate Structures Based on Receptor Structure - Starting Point for Artificial Lead Generation.
-
(1991)
Tetrahedron
, vol.47
, pp. 8985
-
-
Nishibata, Y.1
Itai, A.2
-
121
-
-
0027517544
-
Confirmation of Usefulness of a Structure Construction Program Based on Three-Dimensional Receptor Structure for Rational Lead Generation
-
Y. Nishibata and A. Itai, J. Med. Chem., 36, 2921 (1993). Confirmation of Usefulness of a Structure Construction Program Based on Three-Dimensional Receptor Structure for Rational Lead Generation.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2921
-
-
Nishibata, Y.1
Itai, A.2
-
123
-
-
0028036120
-
Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a De Novo Design Method Incorporating Combinatorial Growth
-
R. S. Bohacek and C. McMartin, J. Am. Chem. Soc., 116, 5560 (1994). Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a De Novo Design Method Incorporating Combinatorial Growth.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5560
-
-
Bohacek, R.S.1
McMartin, C.2
-
124
-
-
0026345685
-
Computer Design of Bioactive Molecules: A Method for Receptor-Based De Novo Ligand Design
-
J. B. Moon and W. J. Howe, Proteins: Struct., Funct., Genet., 11, 314 (1991). Computer Design of Bioactive Molecules: A Method for Receptor-Based De Novo Ligand Design.
-
(1991)
Proteins: Struct., Funct., Genet.
, vol.11
, pp. 314
-
-
Moon, J.B.1
Howe, W.J.2
-
125
-
-
0346660157
-
Recent Advances in De Novo Molecular Design
-
C.-G. Wermuth, Ed., ESCOM, Leiden
-
J. B. Moon and W. J. Howe, in Trends in QSAR Molecules Modelling 1992, C.-G. Wermuth, Ed., ESCOM, Leiden, 1993, pp. 11-19. Recent Advances in De Novo Molecular Design.
-
(1993)
Trends in QSAR Molecules Modelling 1992
, pp. 11-19
-
-
Moon, J.B.1
Howe, W.J.2
-
127
-
-
84988099596
-
Revised Algorithms for the Build-up Procedure for Predicting Protein Conformations by Energy Minimization
-
K. D. Gibson and H. A. Scheraga, J. Comput. Chem., 8, 826 (1987). Revised Algorithms for the Build-up Procedure for Predicting Protein Conformations by Energy Minimization.
-
(1987)
J. Comput. Chem.
, vol.8
, pp. 826
-
-
Gibson, K.D.1
Scheraga, H.A.2
-
128
-
-
0026022652
-
A Novel Method for the Modeling of Peptide Ligands to Their Receptors
-
J. Singh, J. Saldanha, and J. M. Thornton, Protein Eng., 4, 251 (1991). A Novel Method for the Modeling of Peptide Ligands to Their Receptors.
-
(1991)
Protein Eng.
, vol.4
, pp. 251
-
-
Singh, J.1
Saldanha, J.2
Thornton, J.M.3
-
129
-
-
0027586682
-
SPROUT: A Program for Structure Generation
-
V. Gillet, A. P. Johnson, P. Mata, S. Sike, and P. Williams, J. Comput.-Aided Mol. Design, 7, 127 (1993). SPROUT: A Program for Structure Generation.
-
(1993)
J. Comput.-Aided Mol. Design
, vol.7
, pp. 127
-
-
Gillet, V.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
Williams, P.5
-
130
-
-
0028167547
-
SPROUT: Recent Developments in the De Novo Design of Molecules
-
V. J. Gillet W. Newell, P. Mata, G. Myatt, S. Sike, Z. Zsoldos, and A. P. Johnson, J. Chem. Inf. Comput. Sci., 34, 207 (1994). SPROUT: Recent Developments in the De Novo Design of Molecules.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 207
-
-
Gillet, V.J.1
Newell, W.2
Mata, P.3
Myatt, G.4
Sike, S.5
Zsoldos, Z.6
Johnson, A.P.7
-
131
-
-
0002820943
-
SPROUT, HIPPO, and CAESA: Tools for De Novo Structure Generation and Estimation of Synthetic Accessibility
-
K. Müller, Ed., ESCOM, Leiden
-
V. J. Gillet, G. Myatt, Z. Zsoldos, and A. P. Johnson, in Perspectives in Drug Discovery and Design, K. Müller, Ed., ESCOM, Leiden, 1995, Vol. 3, pp. 34-50. SPROUT, HIPPO, and CAESA: Tools for De Novo Structure Generation and Estimation of Synthetic Accessibility.
-
(1995)
Perspectives in Drug Discovery and Design
, vol.3
, pp. 34-50
-
-
Gillet, V.J.1
Myatt, G.2
Zsoldos, Z.3
Johnson, A.P.4
-
133
-
-
0029062909
-
Ligand - Protem Docking and Rational Drug Design
-
T. P. Lybrand, Curr. Opin. Struct. Biol. 5, 224 (1995). Ligand - Protem Docking and Rational Drug Design.
-
(1995)
Curr. Opin. Struct. Biol.
, vol.5
, pp. 224
-
-
Lybrand, T.P.1
-
134
-
-
0028882706
-
Docking Small-Molecule Ligands into Active Sites
-
G. Jones and P. Willett, Curr. Opin. Biotechnol., 6, 652 (1995). Docking Small-Molecule Ligands into Active Sites.
-
(1995)
Curr. Opin. Biotechnol.
, vol.6
, pp. 652
-
-
Jones, G.1
Willett, P.2
-
135
-
-
0020491251
-
A Geometric Approach to Macromolecule - Ligand Interactions
-
I. D. Kuntz, J. M. Blaney, S. J. Oatley, R. Langridge, and T. E. Ferrin, J. Mol. Biol., 161, 269 (1982). A Geometric Approach to Macromolecule - Ligand Interactions.
-
(1982)
J. Mol. Biol.
, vol.161
, pp. 269
-
-
Kuntz, I.D.1
Blaney, J.M.2
Oatley, S.J.3
Langridge, R.4
Ferrin, T.E.5
-
136
-
-
0025054246
-
Structure-Based Design of Nonpeptide Inhibitors Specific for the Human Immunodeficiency Virus 1 Protease
-
R. L. DesJarlais, G. L. Seibel, I. D. Kuntz, P. S. Furth, J. C. Alvarez, P. R. O. De Montellano, D. L. DeCamp, L. M. Babé, and C. S. Craik, Prof. Natl. Acad. Sci. USA, 87, 6644 (1990). Structure-Based Design of Nonpeptide Inhibitors Specific for the Human Immunodeficiency Virus 1 Protease.
-
(1990)
Prof. Natl. Acad. Sci. USA
, vol.87
, pp. 6644
-
-
DesJarlais, R.L.1
Seibel, G.L.2
Kuntz, I.D.3
Furth, P.S.4
Alvarez, J.C.5
De Montellano, P.R.O.6
DeCamp, D.L.7
Babé, L.M.8
Craik, C.S.9
-
137
-
-
0023936327
-
Using Shape Complementarity as an Initia Screen in Designing Ligands for a Receptor Binding Site of Known Three-Dimensional Structure
-
R. L. DesJarlais, R. P. Sheridan, G. L. Seibel, J. S. Dixon, I. D. Kuntz, and R. Venkataraghavan, J. Med. Chem., 31, 722 (1989). Using Shape Complementarity as an Initia Screen in Designing Ligands for a Receptor Binding Site of Known Three-Dimensional Structure.
-
(1989)
J. Med. Chem.
, vol.31
, pp. 722
-
-
DesJarlais, R.L.1
Sheridan, R.P.2
Seibel, G.L.3
Dixon, J.S.4
Kuntz, I.D.5
Venkataraghavan, R.6
-
138
-
-
0027379219
-
Orientational Sampling and Rigid-Body Minimization in Molecular Docking
-
E. C. Meng, D. A. Gschwend, J. M. Blaney, and I. D. Kuntz, Proteins, 7, 266 (1993). Orientational Sampling and Rigid-Body Minimization in Molecular Docking.
-
(1993)
Proteins
, vol.7
, pp. 266
-
-
Meng, E.C.1
Gschwend, D.A.2
Blaney, J.M.3
Kuntz, I.D.4
-
139
-
-
84986432941
-
Automated Docking with Grid-Based Energy Evaluation
-
E. C. Meng, B. K. Shoichet, and I. D. Kuntz, J. Comput. Chem., 13, 505 (1992). Automated Docking with Grid-Based Energy Evaluation.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 505
-
-
Meng, E.C.1
Shoichet, B.K.2
Kuntz, I.D.3
-
140
-
-
0028452628
-
A Shape- and Chemistry-Based Docking Method and Its Use in the Design of HIV-1 Protease Inhibitors
-
R. L. DesJarlais and J. S. Dixon, J. Comput.-Aided Mol. Design, 8, 231 (1994). A Shape- and Chemistry-Based Docking Method and Its Use in the Design of HIV-1 Protease Inhibitors.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 231
-
-
DesJarlais, R.L.1
Dixon, J.S.2
-
141
-
-
0027385177
-
Matching Chemistry and Shape in Molecular Docking
-
B. K. Shoichet and I. D. Kuntz, Protein Eng., 6, 723 (1993). Matching Chemistry and Shape in Molecular Docking.
-
(1993)
Protein Eng.
, vol.6
, pp. 723
-
-
Shoichet, B.K.1
Kuntz, I.D.2
-
142
-
-
0027523625
-
Inhibition of the Fusion-Inducing Conformational Change of Influenza Hemagglutinin by Benzoquinones and Hydroquinones
-
D. L. Bodian, R. B. Yamasaki, R. L. Buswell, J. F. Stearns, J. M. White, and I. D. Kuntz, Biochemistry, 32, 2967 (1993). Inhibition of the Fusion-Inducing Conformational Change of Influenza Hemagglutinin by Benzoquinones and Hydroquinones.
-
(1993)
Biochemistry
, vol.32
, pp. 2967
-
-
Bodian, D.L.1
Yamasaki, R.B.2
Buswell, R.L.3
Stearns, J.F.4
White, J.M.5
Kuntz, I.D.6
-
143
-
-
0027480452
-
Structure-Based Inhibitor Design by Using Protein Models for the Development of Antiparasitic Agents
-
C. S. Ring, E. Sun, J. H. McKerrow, G. K. Lee, P. J. Rosenthal, I. D. Kuntz, and F. E. Cohen, Proc. Natl. Acad. Sci. USA, 90, 3583 (1993). Structure-Based Inhibitor Design by Using Protein Models for the Development of Antiparasitic Agents.
-
(1993)
Proc. Natl. Acad. Sci. USA
, vol.90
, pp. 3583
-
-
Ring, C.S.1
Sun, E.2
McKerrow, J.H.3
Lee, G.K.4
Rosenthal, P.J.5
Kuntz, I.D.6
Cohen, F.E.7
-
144
-
-
0022993246
-
Docking Flexible Ligands to Macromolecular Receptors by Molecular Shape
-
R. L. DesJarlais, R. P. Sheridan, J. S. Dixon, I. D. Kuntz, and R. Venkataraghavan, J. Med. Chem., 29, 2149 (1986). Docking Flexible Ligands to Macromolecular Receptors by Molecular Shape.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 2149
-
-
DesJarlais, R.L.1
Sheridan, R.P.2
Dixon, J.S.3
Kuntz, I.D.4
Venkataraghavan, R.5
-
145
-
-
84986467005
-
Conformational Analysis of Flexible Ligands in Macromolecular Receptor Sites
-
A. R. Leach and I. D. Kuntz, J. Comput. Chem., 13, 730 (1992). Conformational Analysis of Flexible Ligands in Macromolecular Receptor Sites.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 730
-
-
Leach, A.R.1
Kuntz, I.D.2
-
146
-
-
0028522982
-
FlexiBases: A Way to Enhance the Use of Molecular Docking Methods
-
S. K. Kearsley, D. J. Underwood, R. P. Sheridan, and M. D. Miller, J. Comput.-Aided Mol. Design, 8, 565 (1994). FlexiBases: A Way to Enhance the Use of Molecular Docking Methods.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 565
-
-
Kearsley, S.K.1
Underwood, D.J.2
Sheridan, R.P.3
Miller, M.D.4
-
147
-
-
0028412035
-
FLOG: A System to Select Quasi-Flexible Ligands Complementary to a Receptor of Known Three-Dimensional Structure
-
M. D. Miller, S. K. Kearsley, D. J. Underwood, and R. P. Sheridan, J. Comput.-Aided Mol. Design, 8, 8153 (1994). FLOG: A System to Select Quasi-Flexible Ligands Complementary to a Receptor of Known Three-Dimensional Structure.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 8153
-
-
Miller, M.D.1
Kearsley, S.K.2
Underwood, D.J.3
Sheridan, R.P.4
-
149
-
-
0347290494
-
CINF 50. Developing an Integrated Set of Tools for Identifying Potential Drug Candidates
-
New Orleans, LA, March 24-28
-
W. P. Walters, Abstracts of the 211th American Chemical Society National Meeting, New Orleans, LA, March 24-28, 1996, CINF 50. Developing an Integrated Set of Tools for Identifying Potential Drug Candidates.
-
(1996)
Abstracts of the 211th American Chemical Society National Meeting
-
-
Walters, W.P.1
-
150
-
-
0028522365
-
A Fast and Efficient Method to Generate Biologically Relevant Conformations
-
G. Klebe and T. Mietzner, J. Comput.-Aided Mol. Design, 8, 583 (1994). A Fast and Efficient Method to Generate Biologically Relevant Conformations.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 583
-
-
Klebe, G.1
Mietzner, T.2
-
151
-
-
0026642968
-
Docking by Least-Squares Fitting of Molecular Surface Patterns
-
D. J. Bacon and J. Moult, J. Mol. Biol., 225, 849 (1992). Docking by Least-Squares Fitting of Molecular Surface Patterns.
-
(1992)
J. Mol. Biol.
, vol.225
, pp. 849
-
-
Bacon, D.J.1
Moult, J.2
-
152
-
-
0026875036
-
An Approach to Computer-Aided Inhibitor Design: Application to Cathepsin L
-
S. Sudarsanam, G. D. Virca, C. J. March, and S. Srinivasan, J. Comput.-Aided Mol. Design, 6, 223 (1992). An Approach to Computer-Aided Inhibitor Design: Application to Cathepsin L.
-
(1992)
J. Comput.-Aided Mol. Design
, vol.6
, pp. 223
-
-
Sudarsanam, S.1
Virca, G.D.2
March, C.J.3
Srinivasan, S.4
-
153
-
-
0025135112
-
Automated Docking of Substrates to Proteins by Simulated Annealing
-
D. S. Goodsell and A. J. Olsen, Proteins: Struct., Funct., Genet., 8, 195 (1990). Automated Docking of Substrates to Proteins by Simulated Annealing.
-
(1990)
Proteins: Struct., Funct., Genet.
, vol.8
, pp. 195
-
-
Goodsell, D.S.1
Olsen, A.J.2
-
154
-
-
0027185516
-
Automated Docking in Crystallography: Analysis of the Substrates of Aconitase
-
D. S. Goodsell, H. Lauble, C. D. Stout, and A. J. Olson, Proteins: Struct., Funct., Genet., 17, 1 (1993). Automated Docking in Crystallography: Analysis of the Substrates of Aconitase.
-
(1993)
Proteins: Struct., Funct., Genet.
, vol.17
, pp. 1
-
-
Goodsell, D.S.1
Lauble, H.2
Stout, C.D.3
Olson, A.J.4
-
155
-
-
0347290496
-
A Distance Geometry-Based Approach for Docking Conformationally Flexible Molecules from 2D or 3D-Chemical Databases
-
Symposium on 3D Chemical Structure Handling, New York, August 28
-
J. M. Blaney, Abstracts of the American Chemical Society National Meeting, Symposium on 3D Chemical Structure Handling, New York, August 28, 1991. A Distance Geometry-Based Approach for Docking Conformationally Flexible Molecules from 2D or 3D-Chemical Databases.
-
(1991)
Abstracts of the American Chemical Society National Meeting
-
-
Blaney, J.M.1
-
156
-
-
85050562346
-
Distance Geometry in Molecular Modeling
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
J. M. Blaney and J. S. Dixon, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 299-335. Distance Geometry in Molecular Modeling.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 299-335
-
-
Blaney, J.M.1
Dixon, J.S.2
-
157
-
-
84986492468
-
Flexible Ligand Docking Without Parameter Adjustment Across Four Ligand - Receptor Complexes
-
K. P. Clark and Ajay, J. Comput. Chem., 16, 1210 (1995). Flexible Ligand Docking Without Parameter Adjustment Across Four Ligand - Receptor Complexes.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1210
-
-
Clark, K.P.1
Ajay2
-
158
-
-
84986435824
-
Docking Flexible Molecules: A Case Study of Three Proteins
-
R. S. Judson, Y. T. Tan, E. Mori, C. Melius, E. P. Jaeger, A. M. Treasurywala, and A. Mathiowetz, J. Comput. Chem., 16, 1405 (1995). Docking Flexible Molecules: A Case Study of Three Proteins.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1405
-
-
Judson, R.S.1
Tan, Y.T.2
Mori, E.3
Melius, C.4
Jaeger, E.P.5
Treasurywala, A.M.6
Mathiowetz, A.7
-
159
-
-
0029283717
-
Flexible Ligand Docking Using a Genetic Algorithm
-
C. M. Oshiro, I. D. Kuntz, and J. S. Dixon, J. Comput.-Aided Mol. Design, 9, 113 (1995). Flexible Ligand Docking Using a Genetic Algorithm.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 113
-
-
Oshiro, C.M.1
Kuntz, I.D.2
Dixon, J.S.3
-
160
-
-
0028854034
-
Molecular Recognition of Receptor-Sites Using a Genetic Algorothm with a Description of Desolvation
-
G. Jones, P. Willett, and R. C. Glen, J. Mol. Biol., 245, 43 (1995). Molecular Recognition of Receptor-Sites Using a Genetic Algorothm with a Description of Desolvation.
-
(1995)
J. Mol. Biol.
, vol.245
, pp. 43
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
161
-
-
0029294584
-
Molecular Recogniton of the Inhibitor AG-1343 by HIV-1 Protease - Conformationally Flexible Docking by Evolutionary Programming
-
D. K. Gehlhaar, G. M. Verkhivker, P. A. Rejto, C. J. Sherman, D. B. Fogel, L. J. Fogel, and S. T. Freer, Chem. Biol., 2, 317 (1995). Molecular Recogniton of the Inhibitor AG-1343 by HIV-1 Protease - Conformationally Flexible Docking by Evolutionary Programming.
-
(1995)
Chem. Biol.
, vol.2
, pp. 317
-
-
Gehlhaar, D.K.1
Verkhivker, G.M.2
Rejto, P.A.3
Sherman, C.J.4
Fogel, D.B.5
Fogel, L.J.6
Freer, S.T.7
-
162
-
-
0027607428
-
Molecular Recognition Using a Binary Genetic Search Algorithm
-
A. W. Payne and R. C. Glen, J. Mol. Graphics, 11, 74 (1993). Molecular Recognition Using a Binary Genetic Search Algorithm.
-
(1993)
J. Mol. Graphics
, vol.11
, pp. 74
-
-
Payne, A.W.1
Glen, R.C.2
-
163
-
-
0346660159
-
Conformationally Flexible Docking and Evolution of Molecules to Fit a Binding Site of Known Structure
-
University of York, UK, March 28
-
J. M. Blaney, D. Weininger, and J. S. Dixon, Molecular Graphics Society Meeting, University of York, UK, March 28, 1993. Conformationally Flexible Docking and Evolution of Molecules to Fit a Binding Site of Known Structure.
-
(1993)
Molecular Graphics Society Meeting
-
-
Blaney, J.M.1
Weininger, D.2
Dixon, J.S.3
-
164
-
-
0348242299
-
CONCEPTS: New Dynamic Algorithm for De Novo Drug Suggestion
-
D. A. Pearlman and M. A. Murcko, J. Comput. Chem., 14, 1184 (1993). CONCEPTS: New Dynamic Algorithm for De Novo Drug Suggestion.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1184
-
-
Pearlman, D.A.1
Murcko, M.A.2
-
165
-
-
0029965861
-
CONCERTS: Dynamic Connection of Fragments as an Approach to De Novo Ligand Design
-
D. A. Pearlman and M. A. Murcko, J. Med. Chem., 39, 1651 (1996). CONCERTS: Dynamic Connection of Fragments as an Approach to De Novo Ligand Design.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1651
-
-
Pearlman, D.A.1
Murcko, M.A.2
-
166
-
-
85022586276
-
Ligand Perturbation Space: An Algorithm for De Novo Ligand Design
-
University of York, UK, March 28
-
A. Miranker and M. Karplus, Molecular Graphics Society Meeting, University of York, UK, March 28, 1993. Ligand Perturbation Space: An Algorithm for De Novo Ligand Design.
-
(1993)
Molecular Graphics Society Meeting
-
-
Miranker, A.1
Karplus, M.2
-
167
-
-
0029586802
-
An Automated-Method for Dynamic Ligand Design
-
A. Miranker and M. Karplus, Proteins: Struct., Funct., Genet., 23, 472 (1995). An Automated-Method for Dynamic Ligand Design.
-
(1995)
Proteins: Struct., Funct., Genet.
, vol.23
, pp. 472
-
-
Miranker, A.1
Karplus, M.2
-
168
-
-
0029062889
-
De Novo Design of Enzyme Inhibitors by Monte Carlo Ligand Generation
-
D. K. Gehlhaar, K. E. Moerder, D. Zichi, C. J. Sherman, R. C. Ogden, and S. T. Freer, J. Med. Chem., 38, 466 (1995). De Novo Design of Enzyme Inhibitors by Monte Carlo Ligand Generation.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 466
-
-
Gehlhaar, D.K.1
Moerder, K.E.2
Zichi, D.3
Sherman, C.J.4
Ogden, R.C.5
Freer, S.T.6
-
169
-
-
0346660158
-
Receptor Surface Models as a Guide to Drug Discovery
-
April 2-6, Anaheim, CA, COMP 107
-
M. A. Hahn, Abstracts of the American Chemical Society National Meeting, April 2-6, 1995, Anaheim, CA, COMP 107. Receptor Surface Models as a Guide to Drug Discovery.
-
(1995)
Abstracts of the American Chemical Society National Meeting
-
-
Hahn, M.A.1
-
170
-
-
0031501455
-
Genetic Algorithms and Their Use in Chemistry
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
R. Judson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1997, Vol. 10, pp. 1-73. Genetic Algorithms and Their Use in Chemistry.
-
(1997)
Reviews in Computational Chemistry
, vol.10
, pp. 1-73
-
-
Judson, R.1
-
171
-
-
0023751431
-
Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
-
R. D. Cramer, D. E. Patterson, and J. D. Bunce, J. Am. Chem. Soc., 110, 5959 (1988). Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
172
-
-
0002379892
-
3D Molecular Structures: Generation and Use in 3D Searching
-
H. Kubinyi, Ed., ESCOM, Leiden
-
R. S. Pearlman, in 3D-QSAR in Drug Design: Theory, Method and Applications, H. Kubinyi, Ed., ESCOM, Leiden, 1993, pp. 41-79. 3D Molecular Structures: Generation and Use in 3D Searching.
-
(1993)
3D-QSAR in Drug Design: Theory, Method and Applications
, pp. 41-79
-
-
Pearlman, R.S.1
-
173
-
-
0028343858
-
Novel HIV-1 Protease Inhibitors Containing a β-Hydroxy Sulfide Isostere
-
S. Y. S. Cho, L. N. Jungheim, and A. J. Baxter, Bioorg. Med. Chem. Lett., 5, 715 (1994). Novel HIV-1 Protease Inhibitors Containing a β-Hydroxy Sulfide Isostere.
-
(1994)
Bioorg. Med. Chem. Lett.
, vol.5
, pp. 715
-
-
Cho, S.Y.S.1
Jungheim, L.N.2
Baxter, A.J.3
-
174
-
-
0029285723
-
A Genetic Algorithm for the Automated Generation of Molecules Within Constraints
-
R. C. Glen and A. W. R. Payne, J. Comput.-Aided. Mol. Design, 9, 181 (1995). A Genetic Algorithm for the Automated Generation of Molecules Within Constraints.
-
(1995)
J. Comput.-Aided. Mol. Design
, vol.9
, pp. 181
-
-
Glen, R.C.1
Payne, A.W.R.2
-
175
-
-
0028272930
-
Enthalpy of Hydrogen Bond Formation in a Protein - Ligand Binding Reaction
-
P. R. Connelly, R. A. Aldape, F. J. Bruzzese, S. P. Chambers, M. J. Fitzgibbon, M. A. Fleming, S. Itoh, D. J. Livingston, M. A. Navia, and J. A. Thomson, Proc. Natl. Acad. Sci. USA, 91, 1964 (1994). Enthalpy of Hydrogen Bond Formation in a Protein - Ligand Binding Reaction.
-
(1994)
Proc. Natl. Acad. Sci. USA
, vol.91
, pp. 1964
-
-
Connelly, P.R.1
Aldape, R.A.2
Bruzzese, F.J.3
Chambers, S.P.4
Fitzgibbon, M.J.5
Fleming, M.A.6
Itoh, S.7
Livingston, D.J.8
Navia, M.A.9
Thomson, J.A.10
-
176
-
-
0025997018
-
Medicinal Chemistry in the Golden Age of Biology: Lessons from Steroid and Peptide Research
-
R. Hirschmann, Angew. Chem., Int. Ed. Engl., 30, 1278 (1991). Medicinal Chemistry in the Golden Age of Biology: Lessons from Steroid and Peptide Research.
-
(1991)
Angew. Chem., Int. Ed. Engl.
, vol.30
, pp. 1278
-
-
Hirschmann, R.1
-
177
-
-
0001334658
-
Design Principles for Orally Bioavailable Drugs
-
M. A. Navia and P. R. Chaturvedi, Drug Discovery Today, 1, 179 (1996). Design Principles for Orally Bioavailable Drugs.
-
(1996)
Drug Discovery Today
, vol.1
, pp. 179
-
-
Navia, M.A.1
Chaturvedi, P.R.2
|