-
1
-
-
77949977626
-
The use of scoring functions in drug discovery applications
-
Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH Inc.: New York
-
Böhm, H. J.; Stahl, M. The use of scoring functions in drug discovery applications. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH Inc.: New York, 2002; pp 41-88.
-
(2002)
Reviews in Computational Chemistry
, pp. 41-88
-
-
Böhm, H.J.1
Stahl, M.2
-
2
-
-
0028454828
-
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
-
Böhm, H. J. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. J. Comput.-Aided Mol. Des. 1994, 8, 243-256.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 243-256
-
-
Böhm, H.J.1
-
3
-
-
0030255303
-
Scoring non-covalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
-
Jain, A. N. Scoring non-covalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities. J. Comput.-Aided Mol. Des. 1996, 10, 427-440.
-
(1996)
J. Comput.-Aided Mol. Des.
, vol.10
, pp. 427-440
-
-
Jain, A.N.1
-
4
-
-
0029995624
-
VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands
-
Head, R. D.; Smythe, M. L.; Oprea, T. I.; Waller, C. L.; Green, S. M., Marshall, G. R. VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands. J. Am. Chem. Soc. 1996, 118, 3959-3969.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 3959-3969
-
-
Head, R.D.1
Smythe, M.L.2
Oprea, T.I.3
Waller, C.L.4
Green, S.M.5
Marshall, G.R.6
-
5
-
-
0031226772
-
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
-
Eldridge, M. D.; Murray, C. W.; Auton, T. R.; Paolini, G. V.; Mee, R. P. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J. Comput.-Aided Mol. Des. 1997, 11, 425-445.
-
(1997)
J. Comput.-Aided Mol. Des.
, vol.11
, pp. 425-445
-
-
Eldridge, M.D.1
Murray, C.W.2
Auton, T.R.3
Paolini, G.V.4
Mee, R.P.5
-
6
-
-
0032153192
-
Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model
-
Murray, C. W.; Auton, T. R.; Eldridge, M. D. Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model. J. Comput.-Aided Mol. Des. 1998, 12, 503-519.
-
(1998)
J. Comput.-Aided Mol. Des.
, vol.12
, pp. 503-519
-
-
Murray, C.W.1
Auton, T.R.2
Eldridge, M.D.3
-
7
-
-
0032112137
-
Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
-
Böhm, H. J. Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs, J. Comput.-Aided Mol. Des. 1998, 12, 309-323.
-
(1998)
J. Comput.-Aided Mol. Des.
, vol.12
, pp. 309-323
-
-
Böhm, H.J.1
-
8
-
-
0001704085
-
SCORE: A new empirical method for estimating the binding affinity of a protein-ligand complex
-
Wang, R.; Gao, Y.; Lai, L. SCORE: A new empirical method for estimating the binding affinity of a protein-ligand complex. J. Mol. Model. 1998, 4, 379-394.
-
(1998)
J. Mol. Model.
, vol.4
, pp. 379-394
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
9
-
-
0037030649
-
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water
-
Cozzini, P.; Fornabaio, M.; Marabotti, A.; Abraham, D. J.; Kellogg, G. E.; Mozzarelti, A. Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 1. Models without Explicit Constrained Water. J. Med. Chem. 2002, 45, 2469-2483.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2469-2483
-
-
Cozzini, P.1
Fornabaio, M.2
Marabotti, A.3
Abraham, D.J.4
Kellogg, G.E.5
Mozzarelti, A.6
-
10
-
-
0036022960
-
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
-
Wang, R.; Lai, L.; Wang, S. Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput.-Aided Mol. Des. 2002, 16, 11-26.
-
(2002)
J. Comput.-Aided Mol. Des.
, vol.16
, pp. 11-26
-
-
Wang, R.1
Lai, L.2
Wang, S.3
-
11
-
-
0033545622
-
A general and fast scoring function for protein-ligand interactions: A simplified potential approach
-
Muegge, I.; Martin, Y. C. A general and fast scoring function for protein-ligand interactions: A simplified potential approach. J. Med. Chem. 1999, 42, 791-804.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 791-804
-
-
Muegge, I.1
Martin, Y.C.2
-
12
-
-
0033673508
-
A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
-
Muegge, I. A knowledge-based scoring function for protein-ligand interactions: Probing the reference state. Perspect. Drug Discovery Des. 2000, 20, 99-114.
-
(2000)
Perspect. Drug Discovery Des.
, vol.20
, pp. 99-114
-
-
Muegge, I.1
-
13
-
-
0001745748
-
Effect of ligand volume correction on PMF scoring
-
Muegge, I. Effect of ligand volume correction on PMF scoring. J. Comput. Chem. 2001, 22, 418-425.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 418-425
-
-
Muegge, I.1
-
14
-
-
0000823044
-
BLEEP: Potential of mean force describing protein-ligand interactions. I. Generating potential
-
Mitchell, J. B. O.; Laskowski, R. A.; Alex, A.; Thornton, J. M. BLEEP: potential of mean force describing protein-ligand interactions. I. Generating potential. J. Comput. Chem. 1999, 20, 1165-1176.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 1165-1176
-
-
Mitchell, J.B.O.1
Laskowski, R.A.2
Alex, A.3
Thornton, J.M.4
-
15
-
-
0000882405
-
BLEEP: Potential of mean force describing protein-ligand interactions. II. Calculation of binding energies and comparison with experimental data
-
Mitchell, J. B. O.; Laskowski, R. A.; Alex, A.; Forster, M. J.; Thornton, J. M. BLEEP: potential of mean force describing protein-ligand interactions. II. Calculation of binding energies and comparison with experimental data. J. Comput. Chem. 1999, 20, 1177-1185.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 1177-1185
-
-
Mitchell, J.B.O.1
Laskowski, R.A.2
Alex, A.3
Forster, M.J.4
Thornton, J.M.5
-
16
-
-
0034645763
-
Knowledge-based scoring function to predict protein-ligand interactions
-
Gohlke, H.; Hendlich, M.; Klebe, G. Knowledge-based scoring function to predict protein-ligand interactions. J. Mol. Biol. 2000, 295, 337-356.
-
(2000)
J. Mol. Biol.
, vol.295
, pp. 337-356
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
17
-
-
0033668689
-
Predicting binding modes, binding affinities and "hot spots" for protein-ligand complexes using a knowledge-based scoring function
-
Gohlke, H.; Hendlich, M.; Klebe, G. Predicting binding modes, binding affinities and "hot spots" for protein-ligand complexes using a knowledge-based scoring function. Perspect. Drug Discovery Des. 2000, 20, 115-144.
-
(2000)
Perspect. Drug Discovery Des.
, vol.20
, pp. 115-144
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
18
-
-
0037142298
-
Small molecule growth 2001 (SMoG2001): An improved knowledge-based scoring function for protein-ligand interactions
-
Ishchenko, A. V.; Shakhnovich, E. I. Small molecule growth 2001 (SMoG2001): An improved knowledge-based scoring function for protein-ligand interactions. J. Med. Chem. 2002, 45, 2770-2780.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2770-2780
-
-
Ishchenko, A.V.1
Shakhnovich, E.I.2
-
19
-
-
0033954256
-
The Protein Data Bank
-
Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, I. E. The Protein Data Bank. Nucleic Acids Res. 2000, 28, 235-242 (http:// www.rcsb.org/pdb/).
-
(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, I.E.8
-
21
-
-
2542621669
-
-
Tripos Inc.: St. Louis, MO
-
SYBYL (software), version 6.8; Tripos Inc.: St. Louis, MO; http:// www.tripos.com/.
-
SYBYL (Software), Version 6.8
-
-
-
22
-
-
0037436339
-
Relibase: Design and development of a database for comprehensive analysis of protein-ligand interactions
-
Hendlich, M.; Bergner, A.; Gunther, J.; Klebe, G. Relibase: Design and development of a database for comprehensive analysis of protein-ligand interactions. J. Mol. Biol. 2003, 326, 607-620 (http://relibase.ccdc.cam.ac.uk/).
-
(2003)
J. Mol. Biol.
, vol.326
, pp. 607-620
-
-
Hendlich, M.1
Bergner, A.2
Gunther, J.3
Klebe, G.4
-
23
-
-
0036169718
-
The binding database: Data management and interface design
-
Chen, X.; Lin, Y.; Liu, M.; Gilson, M. K. The Binding Database: Data Management and Interface Design. Bioinformatics 2002, 18, 130-139 (http://www.bindingdb.org/).
-
(2002)
Bioinformatics
, vol.18
, pp. 130-139
-
-
Chen, X.1
Lin, Y.2
Liu, M.3
Gilson, M.K.4
-
24
-
-
0035950051
-
Ligand-protein database: Linking protein-ligand complex structures to binding data
-
Roche, O.; Kiyama, R.; Brooks, C. L., III. Ligand-Protein DataBase: Linking Protein-Ligand Complex Structures to Binding Data. J. Med. Chem. 2001, 44, 3592-3598 (http:// lpdb.scripps.edu/).
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3592-3598
-
-
Roche, O.1
Kiyama, R.2
Brooks III, C.L.3
-
25
-
-
0141506108
-
Protein Ligand Database (PLD): Additional understanding of the nature and specificity of protein-ligand complexes
-
Puvanendrampillai, D.; Mitchell, J. B. O. Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein-ligand complexes. Bioinformatics 2003, 19, 1856-1857 (http://www-mitchell.ch.cam.ac.uk/pld/index.html).
-
(2003)
Bioinformatics
, vol.19
, pp. 1856-1857
-
-
Puvanendrampillai, D.1
Mitchell, J.B.O.2
-
26
-
-
2542557739
-
-
Personal communications with Dr. Heather A. Carlson at the College of Pharmacy, the University of Michigan
-
Personal communications with Dr. Heather A. Carlson at the College of Pharmacy, the University of Michigan.
-
-
-
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