-
1
-
-
0033529045
-
SQ: A program for rapidly producing pharmacophorically relevant molecular superpositions
-
Miller, M. D.; Sheridan, R. P.; Kearsley, S. K. SQ: A Program for Rapidly Producing Pharmacophorically Relevant Molecular Superpositions. J. Med. Chem. 1999, 42, 1505-1514.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 1505-1514
-
-
Miller, M.D.1
Sheridan, R.P.2
Kearsley, S.K.3
-
2
-
-
0034065350
-
Computational methods for the structural alignment of molecules
-
Lemmen, C.; Lengauer, T. Computational Methods for the Structural Alignment of Molecules. J. Comput.-Aided Mol. Des. 2000, 14, 215-232.
-
(2000)
J. Comput.-aided Mol. Des.
, vol.14
, pp. 215-232
-
-
Lemmen, C.1
Lengauer, T.2
-
3
-
-
0042196198
-
Fast 3D molecular superposition and similarity search in databases of flexible molecules
-
Kramer, A.; Horn, H. W.; Rice, J. E. Fast 3D Molecular Superposition and Similarity Search in Databases of Flexible Molecules. J. Comput.-Aided Mol. Des. 2003, 17, 13-38.
-
(2003)
J. Comput.-aided Mol. Des.
, vol.17
, pp. 13-38
-
-
Kramer, A.1
Horn, H.W.2
Rice, J.E.3
-
4
-
-
0347755449
-
Predicting molecular interactions in silico: I. A guide to pharmacophore identification and its applications to drug design
-
Dror, O.; Shulman-Peleg, A.; Nussinov, R.; Wolfson, H. J. Predicting Molecular Interactions in silico: I. A Guide to Pharmacophore Identification and its Applications to Drug Design. Curr. Med. Chem. 2004, 11, 71-90.
-
(2004)
Curr. Med. Chem.
, vol.11
, pp. 71-90
-
-
Dror, O.1
Shulman-Peleg, A.2
Nussinov, R.3
Wolfson, H.J.4
-
5
-
-
0035837073
-
Flexible alignment of small molecules
-
Labute, P.; Williams, C. Flexible Alignment of Small Molecules. J. Med. Chem. 2001, 44, 1483-1490.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1483-1490
-
-
Labute, P.1
Williams, C.2
-
7
-
-
0026988817
-
Genetic algorithms
-
Holland, J. H. Genetic Algorithms. Sci. Am. 1992, 267, 66-72.
-
(1992)
Sci. Am.
, vol.267
, pp. 66-72
-
-
Holland, J.H.1
-
8
-
-
0027640931
-
Genetic algorithms: Principles of natural selection applied to computation
-
Forrest, S. Genetic Algorithms: Principles of Natural Selection Applied to Computation. Science 1993, 261, 872-878.
-
(1993)
Science
, vol.261
, pp. 872-878
-
-
Forrest, S.1
-
9
-
-
84976668743
-
Algorithm 457 - Finding all cliques of an undirected graph
-
Bron, C.; Kerbosch, J. Algorithm 457 - Finding All Cliques of an Undirected Graph. Commun. ACM 1973, 16, 575-577.
-
(1973)
Commun. ACM
, vol.16
, pp. 575-577
-
-
Bron, C.1
Kerbosch, J.2
-
10
-
-
0000446756
-
A method for visualizing recurrent topological substructures in sets of active molecules
-
Sheridan, R. P.; Miller, M. D. A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 915-924.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 915-924
-
-
Sheridan, R.P.1
Miller, M.D.2
-
11
-
-
0028412035
-
FLOG: A system to select quasi-flexible ligands complementary to a receptor of known three-dimensional structure
-
Miller, M. D.; Kearsley, S. K.; Underwood, D. J.; Sheridan, R. P. FLOG: A System to Select Quasi-Flexible Ligands Complementary to a Receptor of Known Three-Dimensional Structure. J. Comput-Aided. Mol. Des. 1994, 8, 153-174.
-
(1994)
J. Comput-aided. Mol. Des.
, vol.8
, pp. 153-174
-
-
Miller, M.D.1
Kearsley, S.K.2
Underwood, D.J.3
Sheridan, R.P.4
-
12
-
-
84858544335
-
-
The OEChem and CASE toolkits are available from OpenEye Scientific Software, Inc. at http://www.eyesopen.com.
-
-
-
-
13
-
-
0037571112
-
The merck molecular force field. I. Basis, form, scope, parametrization, and performance of MMFF94
-
Halgren, T. A. The Merck Molecular Force Field. I. Basis, Form, Scope, Parametrization, and Performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
15
-
-
84858536778
-
-
The Qt class library and tools are available from Trolltech Inc. at http://www.trolltech.com.
-
-
-
-
16
-
-
84858544336
-
-
CONCORD and UNITY are available from Tripos Inc. at http://www.tripos. com.
-
-
-
-
17
-
-
0033954256
-
The protein data bank
-
Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The Protein Data Bank. Nucleic Acids Res. 2000, 28, 235-242.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
18
-
-
0141474826
-
-
Tripos Inc.: St. Louis, MO
-
SYBYL, version 6.9: Tripos Inc.: St. Louis, MO.
-
SYBYL, Version 6.9
-
-
-
19
-
-
0034066880
-
3 receptor antagonist with high oral bioavailability and CNS penetration in the rat
-
3 Receptor Antagonist with High Oral Bioavailability and CNS Penetration in the Rat. J. Med. Chem. 2000, 43, 1878-1885.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 1878-1885
-
-
Stemp, G.1
Ashmeade, T.2
Branch, C.L.3
Hadley, M.S.4
Hunter, A.J.5
Johnson, C.N.6
Nash, D.J.7
Thewlis, K.M.8
Vong, A.K.K.9
Austin, N.E.10
Jeffrey, P.11
Avenell, K.Y.12
Boyfield, I.13
Hagan, J.J.14
Middlemiss, D.N.15
Reavill, C.16
Riley, G.J.17
Routledge, C.18
Wood, M.19
-
20
-
-
0242302620
-
Design and synthesis of trans-3-(2-(4-((3-(3-(5-methyl-1,2,4-oxadiazolyl) )- phenyl)carboxamido)-cyclohexyl)ethyl)-7-methylsulfonyl-2,3,4,5-tetrahydro-1H- 3-benzazepine (SB-414796): A potent and selective dopamine DS receptor antagonist
-
Macdonald, G. J.; Branch, C. L.; Hadley, M. S.; Johnson, C. N.; Nash, D. J.; Smith, A. B.; Stemp, G.; Thewlis, K. M.; Vong, A. K. K.; Austin, N. E.; Jeffrey, P.; Winborn, K. Y.; Boyfield, I.; Hagan, J. J.; Middlemiss, D. N.; Reavill, C.; Riley, G. J.; Watson, J. M.; Wood, M.; Parker, S. G.; Ashby, C. R., Jr. Design and Synthesis of trans-3-(2-(4-((3-(3-(5-Methyl-1,2,4-oxadiazolyl))- phenyl)carboxamido)-cyclohexyl)ethyl)-7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3- benzazepine (SB-414796): A Potent and Selective Dopamine DS Receptor Antagonist. J. Med. Chem. 2003, 46, 4952-4964.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 4952-4964
-
-
Macdonald, G.J.1
Branch, C.L.2
Hadley, M.S.3
Johnson, C.N.4
Nash, D.J.5
Smith, A.B.6
Stemp, G.7
Thewlis, K.M.8
Vong, A.K.K.9
Austin, N.E.10
Jeffrey, P.11
Winborn, K.Y.12
Boyfield, I.13
Hagan, J.J.14
Middlemiss, D.N.15
Reavill, C.16
Riley, G.J.17
Watson, J.M.18
Wood, M.19
Parker, S.G.20
Ashby Jr., C.R.21
more..
-
22
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and applications
-
Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
23
-
-
33244456302
-
-
Available from Daylight Chemical Information Systems Inc., 27401 Los Altos, Suite #360, Mission Viejo, CA 92691
-
Available from Daylight Chemical Information Systems Inc., 27401 Los Altos, Suite #360, Mission Viejo, CA 92691.
-
-
-
-
24
-
-
0028722704
-
Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors
-
Klebe, G.; Meitzner, T.; Weber, F. Different Approaches Toward an Automatic Structural Alignment of Drug Molecules: Applications to Sterol Mimics, Thrombin and Thermolysin Inhibitors. J. Comput.-Aided Mol. Des. 1994, 8, 751-778.
-
(1994)
J. Comput.-aided Mol. Des.
, vol.8
, pp. 751-778
-
-
Klebe, G.1
Meitzner, T.2
Weber, F.3
-
25
-
-
0141992809
-
3 ligands through a hybrid pharmacophore- and structure-based database searching approach
-
3 Ligands through a Hybrid Pharmacophore- and Structure-Based Database Searching Approach. J. Med. Chem. 2003, 46, 4377-4392.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 4377-4392
-
-
Varady, J.1
Wu, X.2
Fang, X.3
Min, J.4
Hu, Z.5
Levant, B.6
Wang, S.7
-
26
-
-
0029610459
-
A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
-
Holiday, J. D.; Ranade, S. S.; Willett, P. A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases. Quant. Struct.-Act. Relat. 1995, 14, 501-506.
-
(1995)
Quant. Struct.-act. Relat.
, vol.14
, pp. 501-506
-
-
Holiday, J.D.1
Ranade, S.S.2
Willett, P.3
-
27
-
-
0031232030
-
Experimental designs for selecting molecules from large chemical databases
-
Higgs, R. E.; Bemis, K. G.; Watson, I. A.; Wikel, J. H. Experimental Designs for Selecting Molecules from Large Chemical Databases. J. Chem. Inf. Comput. Sci. 1997, 37, 861-870.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 861-870
-
-
Higgs, R.E.1
Bemis, K.G.2
Watson, I.A.3
Wikel, J.H.4
-
28
-
-
0032699296
-
Dissimilarity-based algorithms for selecting structurally diverse sets of compounds
-
Willett, P. Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds. J. Comput. Biol. 1999, 6, 447-457.
-
(1999)
J. Comput. Biol.
, vol.6
, pp. 447-457
-
-
Willett, P.1
|