-
1
-
-
0242558181
-
-
UCSF: San Francisco, CA
-
DOCK 3.5; UCSF: San Francisco, CA, 1995.
-
(1995)
DOCK 3.5
-
-
-
2
-
-
0026730489
-
Structure-Based Strategies for Drug Design and Discovery
-
Kuntz, I. D. Structure-Based Strategies for Drug Design and Discovery. Science 1992, 257, 1078-1082.
-
(1992)
Science
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.D.1
-
3
-
-
16044363907
-
Structure-Based Design of Parasitic Protease Inhibitors
-
Li, R.; Chen, X.; Gong, B.; Selzer, P. M.; Li, Z.; Davidson, E.; Kurzban, G.; Miller, R. E.; Nuzum, E. O.; McKerrow, J. H.; Fletterick, R. J.; Gillmor, S. A.; Craik, C. S.; Kuntz, I. D.; Cohen, F. E.; Kenyon, G. L. Structure-Based Design of Parasitic Protease Inhibitors. Bioorg Med. Chem. 1996, 4, 1421-1427.
-
(1996)
Bioorg Med. Chem.
, vol.4
, pp. 1421-1427
-
-
Li, R.1
Chen, X.2
Gong, B.3
Selzer, P.M.4
Li, Z.5
Davidson, E.6
Kurzban, G.7
Miller, R.E.8
Nuzum, E.O.9
McKerrow, J.H.10
Fletterick, R.J.11
Gillmor, S.A.12
Craik, C.S.13
Kuntz, I.D.14
Cohen, F.E.15
Kenyon, G.L.16
-
4
-
-
0020491251
-
A Geometric Approach to Macromolecule-Ligand Interactions
-
Kuntz, I. D.; Blaney, J. M.: Oatley, S. J.; Langridge, R.; Ferrin, T. E. A Geometric Approach to Macromolecule-Ligand Interactions. J. Mol. Biol. 1982, 161, 269-288.
-
(1982)
J. Mol. Biol.
, vol.161
, pp. 269-288
-
-
Kuntz, I.D.1
Blaney, J.M.2
Oatley, S.J.3
Langridge, R.4
Ferrin, T.E.5
-
5
-
-
0030120054
-
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
-
Gschwend, D. A.; Kuntz, I. D. Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal. J. Comput.-Aided Mol. Des. 1996, 10, 123-132.
-
(1996)
J. Comput.-Aided Mol. Des.
, vol.10
, pp. 123-132
-
-
Gschwend, D.A.1
Kuntz, I.D.2
-
6
-
-
84986518987
-
Molecular Docking Using Shape Descriptors
-
Shoichet, B. K.; Bodian, D. L.; Kuntz, I. D. Molecular Docking Using Shape Descriptors. J. Comput. Chem. 1992, 13, 380-397.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 380-397
-
-
Shoichet, B.K.1
Bodian, D.L.2
Kuntz, I.D.3
-
7
-
-
84986432941
-
Automated Docking with Grid-Based Energy Evaluation
-
Meng, E. C.; Shoichet, B. K., Kuntz, I. D. Automated Docking with Grid-Based Energy Evaluation. J. Comput. Chem. 1992, 13, 505-524.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 505-524
-
-
Meng, E.C.1
Shoichet, B.K.2
Kuntz, I.D.3
-
8
-
-
0027385177
-
Matching chemistry and shape in molecular docking
-
Shoichet, B. K.; Kuntz, I. D. Matching chemistry and shape in molecular docking. Protein Eng. 1993, 6, 723-732.
-
(1993)
Protein Eng.
, vol.6
, pp. 723-732
-
-
Shoichet, B.K.1
Kuntz, I.D.2
-
9
-
-
0027379219
-
Orientational Sampling and Rigid-Body Minimization in Molecular Docking
-
Meng, E. C.; Gschwend, D. A.; Blaney, J. M.; Kuntz, I. D. Orientational Sampling and Rigid-Body Minimization in Molecular Docking. Proteins: Struct., Funct., Genet. 1993, 17, 266-278.
-
(1993)
Proteins: Struct., Funct., Genet.
, vol.17
, pp. 266-278
-
-
Meng, E.C.1
Gschwend, D.A.2
Blaney, J.M.3
Kuntz, I.D.4
-
10
-
-
0025054246
-
Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease
-
DesJarlais, R. L.; Seibel, G. L.; Kuntz, I. D.; de Montellano, P. O.; Furth, P. S.; Alvarez, J. C.; DeCamp, D. L.; Babé, L. M.; Craik, C. S. Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 6644-6648.
-
(1990)
Proc. Natl. Acad. Sci. U.S.A.
, vol.87
, pp. 6644-6648
-
-
DesJarlais, R.L.1
Seibel, G.L.2
Kuntz, I.D.3
De Montellano, P.O.4
Furth, P.S.5
Alvarez, J.C.6
DeCamp, D.L.7
Babé, L.M.8
Craik, C.S.9
-
11
-
-
0027522358
-
Structure-Based Discovery of Inhibitors of Thymidylate Synthase
-
Shoichet, B. K.; Stroud, R. M.; Santi, D. V.; Kuntz, I. D.; Perry, K. M. Structure-Based Discovery of Inhibitors of Thymidylate Synthase. Science 1993, 259, 1445-1448.
-
(1993)
Science
, vol.259
, pp. 1445-1448
-
-
Shoichet, B.K.1
Stroud, R.M.2
Santi, D.V.3
Kuntz, I.D.4
Perry, K.M.5
-
12
-
-
0027523625
-
Inhibition of the Fusion-Inducing Conformational Change of Influenza Hemagglutinin by Benzoquinones and Hydroquinones
-
Bodian, D. L.; Yamasaki, R. B.; Buswell, R. L.; Stearns, J. F.; White, J. M.; Kuntz, I. D. Inhibition of the Fusion-Inducing Conformational Change of Influenza Hemagglutinin by Benzoquinones and Hydroquinones. Biochemistry 1993, 32, 2967-2978.
-
(1993)
Biochemistry
, vol.32
, pp. 2967-2978
-
-
Bodian, D.L.1
Yamasaki, R.B.2
Buswell, R.L.3
Stearns, J.F.4
White, J.M.5
Kuntz, I.D.6
-
13
-
-
0027480452
-
Structure-based inhibitor design by using protein models for the development of antiparasitic agents
-
Ring, C. S.; Sun, E.; McKerrow, J. H.; Lee, G. K.; Rosenthal, P. J.; Kuntz, I. D.; Cohen, F. E. Structure-based inhibitor design by using protein models for the development of antiparasitic agents. Proc. Natl. Acad. Sci. U.S.A. 1993, 90, 3583-3587.
-
(1993)
Proc. Natl. Acad. Sci. U.S.A.
, vol.90
, pp. 3583-3587
-
-
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
-
14
-
-
0027185772
-
Structure of a Non-peptide Inhibitor Complexed with HIV-1 Protease
-
Rutenber, E.; Fauman, E. B.; Keenan, R. J.; Fong, S.; Furth, P. S.; Ortiz de Montellano, P. R.; Meng, E.; Kuntz, I. D.; DeCamp, D. L.; Salto, R.; Rosé, J. R.; Craik, C. S.; Stroud, R. M. Structure of a Non-peptide Inhibitor Complexed with HIV-1 Protease. J. Biol. Chem. 1993, 268, 15343-15346.
-
(1993)
J. Biol. Chem.
, vol.268
, pp. 15343-15346
-
-
Rutenber, E.1
Fauman, E.B.2
Keenan, R.J.3
Fong, S.4
Furth, P.S.5
De Ortiz Montellano, P.R.6
Meng, E.7
Kuntz, I.D.8
DeCamp, D.L.9
Salto, R.10
Rosé, J.R.11
Craik, C.S.12
Stroud, R.M.13
-
15
-
-
0029744121
-
Molecular Similarity Based on DOCK-Generated Fingerprints
-
Briem, H.; Kuntz, I. D. Molecular Similarity Based on DOCK-Generated Fingerprints. J. Med. Chem. 1996, 39, 3401-3408.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3401-3408
-
-
Briem, H.1
Kuntz, I.D.2
-
16
-
-
0002363078
-
On the Experimental Attainment of Optimum Conditions
-
Box, G. E. P.; Wilson, K. B. On the Experimental Attainment of Optimum Conditions. J. R. Statist. Soc. 1951, 13, 1-45.
-
(1951)
J. R. Statist. Soc.
, vol.13
, pp. 1-45
-
-
Box, G.E.P.1
Wilson, K.B.2
-
17
-
-
0001131698
-
The design of optimum multifactorial experiments
-
Plackett, R. L.; Burman, J. P. The design of optimum multifactorial experiments. Biometrika 1946, 33, 305-325.
-
(1946)
Biometrika
, vol.33
, pp. 305-325
-
-
Plackett, R.L.1
Burman, J.P.2
-
18
-
-
0006367752
-
The design of chemical experiments
-
Read, D. R. The design of chemical experiments. Biometrics 1954, 10, 1-15.
-
(1954)
Biometrics
, vol.10
, pp. 1-15
-
-
Read, D.R.1
-
19
-
-
0000283067
-
Central Composite Experimental Designs. Applied to Chemical Systems
-
Palasota, J. A.; Deming, S. N. Central Composite Experimental Designs. Applied to Chemical Systems. J. Chem. Educ. 1992, 69, 560-563.
-
(1992)
J. Chem. Educ.
, vol.69
, pp. 560-563
-
-
Palasota, J.A.1
Deming, S.N.2
-
20
-
-
0005398266
-
Search for optimal eluent composition for isocratic liquid column chromatography
-
Svoboda, V. Search for optimal eluent composition for isocratic liquid column chromatography. J. Chromatogr. 1980, 201, 241-252.
-
(1980)
J. Chromatogr.
, vol.201
, pp. 241-252
-
-
Svoboda, V.1
-
21
-
-
85023692664
-
Efficient screening of process variables
-
Stowe, R. A.; Mayer, R. P. Efficient screening of process variables. Ind. Eng. Chem. 1966, 58, 36-40.
-
(1966)
Ind. Eng. Chem.
, vol.58
, pp. 36-40
-
-
Stowe, R.A.1
Mayer, R.P.2
-
22
-
-
84931107354
-
Comparing screening designs
-
Williams, K. R. Comparing screening designs. Ind. Eng. Chem. 1963, 55, 29-32.
-
(1963)
Ind. Eng. Chem.
, vol.55
, pp. 29-32
-
-
Williams, K.R.1
-
23
-
-
33847089535
-
Performance of the Super Modified Simplex
-
Routh, M. W.; Swartz, P. A.; Denton, M. B. Performance of the Super Modified Simplex. Anal. Chem. 1977, 49, 1422-1428.
-
(1977)
Anal. Chem.
, vol.49
, pp. 1422-1428
-
-
Routh, M.W.1
Swartz, P.A.2
Denton, M.B.3
-
24
-
-
46549102993
-
Reflections on the modified simplex - II
-
Betteridge, D.; Wade, A. P.; Howard, A. G. Reflections on the modified simplex - II. Talanta 1985, 32, 723-734.
-
(1985)
Talanta
, vol.32
, pp. 723-734
-
-
Betteridge, D.1
Wade, A.P.2
Howard, A.G.3
-
25
-
-
84984286248
-
A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm
-
Rännar, S.; Lindgren, F.; Geladi, P.; Wold, S. A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm. J. Chemom. 1994, 8, 111-125.
-
(1994)
J. Chemom.
, vol.8
, pp. 111-125
-
-
Rännar, S.1
Lindgren, F.2
Geladi, P.3
Wold, S.4
-
26
-
-
0028979464
-
Crystal Structure of the Cys2 Activator-Binding Domain of Protein Kinase Cδ in Complex with Phorbol Ester
-
Zhang, G.; Kazanietz, M. G.; Blumberg, P. M.; Hurley, J. H. Crystal Structure of the Cys2 Activator-Binding Domain of Protein Kinase Cδ in Complex with Phorbol Ester. Cell 1995, 81, 917-924.
-
(1995)
Cell
, vol.81
, pp. 917-924
-
-
Zhang, G.1
Kazanietz, M.G.2
Blumberg, P.M.3
Hurley, J.H.4
-
27
-
-
0019881742
-
Structure of the active ternary complex of pig heart lactate dehydrogenase with S-lac-NAD at 2.7 Å resolution
-
Grau, U. M.; Trommer, W. E.; Rossmann, M. G. Structure of the active ternary complex of pig heart lactate dehydrogenase with S-lac-NAD at 2.7 Å resolution. J. Mol. Biol. 1981, 151, 289-307.
-
(1981)
J. Mol. Biol.
, vol.151
, pp. 289-307
-
-
Grau, U.M.1
Trommer, W.E.2
Rossmann, M.G.3
-
28
-
-
0020441466
-
Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 Å resolution. I. General features and binding
-
Bolin, J. T.; Filman, D. J.; Matthews, D. A.; Hamlin, R. C.; Kraut, J. Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 Å resolution. I. General features and binding. J. Biol. Chem. 1982, 257, 13650-13662.
-
(1982)
J. Biol. Chem.
, vol.257
, pp. 13650-13662
-
-
Bolin, J.T.1
Filman, D.J.2
Matthews, D.A.3
Hamlin, R.C.4
Kraut, J.5
-
29
-
-
0028210328
-
Crystal structure of catechol O-methyltransferase
-
Vidgren, J.; Svensson, L. A.; Liljas, A. Crystal structure of catechol O-methyltransferase. Nature 1994, 368, 354-358.
-
(1994)
Nature
, vol.368
, pp. 354-358
-
-
Vidgren, J.1
Svensson, L.A.2
Liljas, A.3
-
30
-
-
0017411710
-
The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures
-
Bernstein, F. C.; Koetzle, T. F.; Williams, G. J. B.; Meyer, E. F., Jr.; Brice, M. D.; Rodgers, J. R.; Kennard, O.; Shimanouchi, T.; Tasumi, M. The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures. J. Mol. Biol. 1977, 112, 535-542.
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535-542
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer Jr., E.F.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tasumi, M.9
-
31
-
-
0021107965
-
Solvent-Accessible Surfaces of Proteins and Nucleic Acids
-
Connolly, M. L. Solvent-Accessible Surfaces of Proteins and Nucleic Acids. Science 1983, 221, 709-713.
-
(1983)
Science
, vol.221
, pp. 709-713
-
-
Connolly, M.L.1
-
32
-
-
0022993246
-
Docking Flexible Ligands to Macromolecular Receptors by Molecular Shape
-
DesJarlais, R. L.; Sheridan, R. P.; Dixon, J. S.; Kuntz, I. D.; Venkataraghavan, R. Docking Flexible Ligands to Macromolecular Receptors by Molecular Shape. J. Med. Chem. 1986, 29, 2149-2153.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 2149-2153
-
-
DesJarlais, R.L.1
Sheridan, R.P.2
Dixon, J.S.3
Kuntz, I.D.4
Venkataraghavan, R.5
-
33
-
-
0004000663
-
-
Tripos, Inc.: St. Louis, MO
-
Sybyl 6.3; Tripos, Inc.: St. Louis, MO, 1996.
-
(1996)
Sybyl 6.3
-
-
-
34
-
-
0025785057
-
Protein Docking and Complementarity
-
Shoichet, B. K.; Kuntz, I. D. Protein Docking and Complementarity. J. Mol. Biol. 1991, 221, 327-346.
-
(1991)
J. Mol. Biol.
, vol.221
, pp. 327-346
-
-
Shoichet, B.K.1
Kuntz, I.D.2
-
35
-
-
0003860731
-
-
Waterloo Maple Inc.: Waterloo, ON
-
Maple V Release 4; Waterloo Maple Inc.: Waterloo, ON, 1996.
-
(1996)
Maple V Release 4
-
-
-
36
-
-
85034280599
-
-
MDL Information Systems, Inc.: San Leandro, CA
-
Available Chemicals Directory 94.1; MDL Information Systems, Inc.: San Leandro, CA, 1994.
-
(1994)
Available Chemicals Directory 94.1
-
-
-
38
-
-
0000538190
-
Random Balance Experimentation
-
Satterthwaite, F. E. Random Balance Experimentation. Technometrics 1959, 1, 111-137.
-
(1959)
Technometrics
, vol.1
, pp. 111-137
-
-
Satterthwaite, F.E.1
-
39
-
-
0021757436
-
A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins
-
Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ohio, C.; Alagona, G.; Profeta, S., Jr.; Weiner, P. A. A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins. J. Am. Chem. Soc. 1984, 106, 765-784.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ohio, C.5
Alagona, G.6
Profeta Jr., S.7
Weiner, P.A.8
-
40
-
-
85034292686
-
-
Biosym/MSI: San Diego, CA
-
InsightII 95.0; Biosym/MSI: San Diego, CA, 1995.
-
(1995)
InsightII 95.0
-
-
|