-
1
-
-
9444286068
-
-
Sybyl 6.8. - Tripos Associates, Inc., 1699 S. Hanley Road, St. Louis, MO
-
Sybyl 6.8. - Tripos Associates, Inc., 1699 S. Hanley Road, St. Louis, MO,
-
-
-
-
2
-
-
0031189711
-
Molecular recognition of protein-ligand complexes: Applications to drug design
-
R.E. Babine and S.L. Bender. Molecular recognition of protein-ligand complexes: Applications to drug design. Chemical Reviews, 97(5):1359-1472, 1997.
-
(1997)
Chemical Reviews
, vol.97
, Issue.5
, pp. 1359-1472
-
-
Babine, R.E.1
Bender, S.L.2
-
3
-
-
0033954256
-
The Protein Data Bank
-
H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissig, I.N. Shindyalov, and P.E. Bourne. The Protein Data Bank. Nucleic Acids Research, 28(Supp):235-242, 2000.
-
(2000)
Nucleic Acids Research
, vol.28
, Issue.SUPPL.
, 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
-
4
-
-
0028955885
-
Potent inhibition of glycogen phosphorylase by a spirohydantoin of glucopyranose: First pyranose analogues of hydantocidin
-
C.J.F. Bichard, E.P. Mitchell, M.R. Wormald, K.A. Watson, L.N. Johnson, S.E. Zographos, D.D. Koutra, N.G. Oikonomakos, and Fleet G.W.J. Potent inhibition of glycogen phosphorylase by a spirohydantoin of glucopyranose: first pyranose analogues of hydantocidin. Tetrahedron Letters, 36:2145-2148, 1995.
-
(1995)
Tetrahedron Letters
, vol.36
, pp. 2145-2148
-
-
Bichard, C.J.F.1
Mitchell, E.P.2
Wormald, M.R.3
Watson, K.A.4
Johnson, L.N.5
Zographos, S.E.6
Koutra, D.D.7
Oikonomakos, N.G.8
Fleet, G.W.J.9
-
5
-
-
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. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. Journal of the American Chemical Society, 110(18):5959-5967, 1988.
-
(1988)
Journal of the American Chemical Society
, vol.110
, Issue.18
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
6
-
-
9144267095
-
An introduction to inductive logic programming
-
Dzeroski S. and Lavrac N., editors. Springer-Verlag
-
S. Dzeroski and N. Lavrac. An introduction to inductive logic programming. In Dzeroski S. and Lavrac N., editors, Relational Data Mining, pages 28-73. Springer-Verlag, 2001.
-
(2001)
Relational Data Mining
, pp. 28-73
-
-
Dzeroski, S.1
Lavrac, N.2
-
7
-
-
0031226772
-
Empirical scoring functions: I. the development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
-
M.D. Eldridge, C.W. Murray, T.R. Auton, G.V. Paolini, and R.P. Mee. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. Journal of Computer-Aided Molecular Design, 11(5):425-445, 1997.
-
(1997)
Journal of Computer-aided Molecular Design
, vol.11
, Issue.5
, pp. 425-445
-
-
Eldridge, M.D.1
Murray, C.W.2
Auton, T.R.3
Paolini, G.V.4
Mee, R.P.5
-
8
-
-
0031997218
-
Pharmacophore discovery using the inductive logic programming system PROGOL
-
P.W. Finn, S. Muggleton, D. Page, and A. Srinivasan. Pharmacophore discovery using the inductive logic programming system PROGOL. Machine Learning, 30(2-3):241-270, 1998.
-
(1998)
Machine Learning
, vol.30
, Issue.2-3
, pp. 241-270
-
-
Finn, P.W.1
Muggleton, S.2
Page, D.3
Srinivasan, A.4
-
9
-
-
0036606483
-
Principles of docking: An overview of search algorithms and a guide to scoring functions
-
I. Halperin, B. Ma, H. Wolfson, and R. Nussinov. Principles of docking: An overview of search algorithms and a guide to scoring functions. Proteins, 47(4):409-443, 2002.
-
(2002)
Proteins
, vol.47
, Issue.4
, pp. 409-443
-
-
Halperin, I.1
Ma, B.2
Wolfson, H.3
Nussinov, R.4
-
10
-
-
0034081944
-
Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors
-
S. Ha, R. Andreani, A. Robbins, and I. Muegge. Evaluation of docking/scoring approaches: a comparative study based on MMP3 inhibitors. Journal of Computer-Aided Molecular Design, 14(5):435-448, 2000.
-
(2000)
Journal of Computer-aided Molecular Design
, vol.14
, Issue.5
, pp. 435-448
-
-
Ha, S.1
Andreani, R.2
Robbins, A.3
Muegge, I.4
-
11
-
-
0036022958
-
Flexible docking under pharmacophore type constraints
-
S.A. Hindle, M. Rarey, C. Buning, and T. Lengauer. Flexible docking under pharmacophore type constraints. Journal of Computer-Aided Molecular Design, 16(2):129-149, 2002.
-
(2002)
Journal of Computer-aided Molecular Design
, vol.16
, Issue.2
, pp. 129-149
-
-
Hindle, S.A.1
Rarey, M.2
Buning, C.3
Lengauer, T.4
-
12
-
-
0028493138
-
Quantitative structure-activity relationships by neural networks and inductive logic programming. I. the inhibition of dihydrofolate reductase by pyriminides
-
J.D. Hirst, R.D. King, and M.J.E. Sternberg. Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyriminides. Journal of Computer-Aided Molecular Design, 8(4):405-420, 1994.
-
(1994)
Journal of Computer-aided Molecular Design
, vol.8
, Issue.4
, pp. 405-420
-
-
Hirst, J.D.1
King, R.D.2
Sternberg, M.J.E.3
-
13
-
-
0027930292
-
Compass: Predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark
-
A.N. Jain, K. Koile, and D. Chapman. Compass: predicting biological activities from molecular surface properties. performance comparisons on a steroid benchmark. Journal of Medicinal Chemistry, 37(15):2315-2327, 1994.
-
(1994)
Journal of Medicinal Chemistry
, vol.37
, Issue.15
, pp. 2315-2327
-
-
Jain, A.N.1
Koile, K.2
Chapman, D.3
-
14
-
-
0032828061
-
Computational approaches to structure-based ligand design
-
D. Joseph-McCarthy. Computational approaches to structure-based ligand design. Pharmacology and Therapeuthics, 84(2):179-191, 1999.
-
(1999)
Pharmacology and Therapeuthics
, vol.84
, Issue.2
, pp. 179-191
-
-
Joseph-McCarthy, D.1
-
15
-
-
0026459988
-
Drug design by machine learning: The use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase
-
R.D. King, S. Muggleton, R. Lewis, and M.J.E Sternberg. Drug design by machine learning: The use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase. Proceedings of the National Academy of Sciences of the USA, 89(23):11322-11326, 1992.
-
(1992)
Proceedings of the National Academy of Sciences of the USA
, vol.89
, Issue.23
, pp. 11322-11326
-
-
King, R.D.1
Muggleton, S.2
Lewis, R.3
Sternberg, M.J.E.4
-
16
-
-
0030044168
-
Structure-activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming
-
R.D. King, S. Muggleton, A. Srinivasan, and M.J.E. Sternberg. Structure-activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming. Proceedings of the National Academy of Sciences, 93:438-442, 1996.
-
(1996)
Proceedings of the National Academy of Sciences
, vol.93
, pp. 438-442
-
-
King, R.D.1
Muggleton, S.2
Srinivasan, A.3
Sternberg, M.J.E.4
-
19
-
-
5444234440
-
Computer-aided development and use of three dimensional pharmacophore
-
P. Krogsgaard-Larsen, U. Madsen, and T. Liljefors, editors. Taylor and Francis, London
-
T. Liljefors and I. Pettersson. Computer-aided development and use of three dimensional pharmacophore. In P. Krogsgaard-Larsen, U. Madsen, and T. Liljefors, editors, A Textbook of Drug Design and Development, pages 86-116. Taylor and Francis, London, 2002.
-
(2002)
A Textbook of Drug Design and Development
, pp. 86-116
-
-
Liljefors, T.1
Pettersson, I.2
-
20
-
-
0035848409
-
Customized versus universal scoring functions: Application to class I MHC-peptide binding free energy predictions
-
A. Logean, A. Sette, and D. Rognan. Customized versus universal scoring functions: application to class I MHC-peptide binding free energy predictions. Bioorganic Medicinal Chemistry Letters, 11(5):675-679, 2001.
-
(2001)
Bioorganic Medicinal Chemistry Letters
, vol.11
, Issue.5
, pp. 675-679
-
-
Logean, A.1
Sette, A.2
Rognan, D.3
-
21
-
-
9444284584
-
New approach to pharmacophore mapping and QSAR analysis using inductive logic programming. Application to thermolysin inhibitors and glycogen phosphorylase b inhibitors
-
N. Marchand-Geneste, K.A. Watson, B.K. Alsberg, and R.D. King. New approach to pharmacophore mapping and QSAR analysis using inductive logic programming. Application to thermolysin inhibitors and glycogen phosphorylase b inhibitors. Journal of Medicinal Chemistry, 44(18):2861-2864, 2001.
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.18
, pp. 2861-2864
-
-
Marchand-Geneste, N.1
Watson, K.A.2
Alsberg, B.K.3
King, R.D.4
-
23
-
-
0031442549
-
A strategy for the incorporation of water molecules present in a ligand-binding site into a 3D-QSAR analysis
-
M. Pastor, G. Cruciani, and K.A. Watson. A strategy for the incorporation of water molecules present in a ligand-binding site into a 3D-QSAR analysis. Journal of Medicinal Chemistry, 40(25):4089-4102, 1997,
-
(1997)
Journal of Medicinal Chemistry
, vol.40
, Issue.25
, pp. 4089-4102
-
-
Pastor, M.1
Cruciani, G.2
Watson, K.A.3
-
24
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
M. Rarey, B. Kramer, T. Lengauer, and G. Klebe. A fast flexible docking method using an incremental construction algorithm. Journal of Molecular Biology, 261(3):470-489, 1996.
-
(1996)
Journal of Molecular Biology
, vol.261
, Issue.3
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
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