-
1
-
-
0037374498
-
The price of innovation: New estimates of drug development costs
-
DiMasi, J. A.; Hansen, R. W.; Grabowski, H. G. The price of innovation: new estimates of drug development costs. J. Health Econ. 2003, 22, 151-185.
-
(2003)
J. Health Econ.
, vol.22
, pp. 151-185
-
-
DiMasi, J.A.1
Hansen, R.W.2
Grabowski, H.G.3
-
2
-
-
0037161605
-
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B
-
Doman, T. N.; McGovern, S. L.; Witherbee, B. J.; Kasten, T. P.; Kurumbail, R.; Stallings, W. C.; Connolly, D. T.; Schoichet, B. K. Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. J. Med. Chem. 2002, 45, 2213-2221.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2213-2221
-
-
Doman, T.N.1
McGovern, S.L.2
Witherbee, B.J.3
Kasten, T.P.4
Kurumbail, R.5
Stallings, W.C.6
Connolly, D.T.7
Schoichet, B.K.8
-
3
-
-
0037107887
-
Structure-based virtual screening: An overview
-
Lyne, P. D. Structure-based virtual screening: an overview. Drug Discovery Today 2002, 7, 1047-1055.
-
(2002)
Drug Discovery Today
, vol.7
, pp. 1047-1055
-
-
Lyne, P.D.1
-
4
-
-
0036680148
-
Lead discovery using molecular docking
-
Shoichet, B. K.; McGovern, S. L.; Wei, B.; Irwin, J. Lead discovery using molecular docking. Curr. Opin. Chem. Biol. 2002, 6, 439-446.
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 439-446
-
-
Shoichet, B.K.1
McGovern, S.L.2
Wei, B.3
Irwin, J.4
-
5
-
-
11144323163
-
Virtual screening of chemical libraries
-
Shoichet, B. K. Virtual screening of chemical libraries. Nature 2004, 432, 862-865.
-
(2004)
Nature
, vol.432
, pp. 862-865
-
-
Shoichet, B.K.1
-
6
-
-
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
-
7
-
-
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.; Ghio, C.; Alagona, G.; Profeta, S., Jr.; Weiner, P. 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
Ghio, C.5
Alagona, G.6
Profeta Jr., S.7
Weiner, P.8
-
8
-
-
0029294584
-
Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: Conformationally flexible docking by evolutionary programming
-
Gehlhaar, D. K.; Verkhivker, G. M.; Rejto, P.; Sherman, C. J.; Fogel, D. B.; Fogel, L. J.; Freer, S. T. Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming. Chem. Biol. 1995, 2, 317-324.
-
(1995)
Chem. Biol.
, vol.2
, pp. 317-324
-
-
Gehlhaar, D.K.1
Verkhivker, G.M.2
Rejto, P.3
Sherman, C.J.4
Fogel, D.B.5
Fogel, L.J.6
Freer, S.T.7
-
9
-
-
0035966871
-
Detailed analysis of scoring functions for virtual screening
-
Stahl, M.; Rarey, M. Detailed analysis of scoring functions for virtual screening. J. Med. Chem. 2001, 44, 1035-1042.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1035-1042
-
-
Stahl, M.1
Rarey, M.2
-
10
-
-
0034649618
-
Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations
-
Bissantz, C.; Folkers, G.; Rognan, D. Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations. J. Med. Chem. 2000, 43, 4759-67.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4759-4767
-
-
Bissantz, C.1
Folkers, G.2
Rognan, D.3
-
11
-
-
0033576680
-
Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
-
Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walters, W. P. Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. J. Med. Chem. 1999, 42, 5100-5109.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkery, J.J.2
Murcko, M.A.3
Walters, W.P.4
-
12
-
-
0034315177
-
Predicting the effectiveness of naive data fusion on the basis of system characteristics
-
Ng, K. B.; Kantor, P. B. Predicting the effectiveness of naive data fusion on the basis of system characteristics. J. Am. Soc, Inf. Sci. 2000, 51, 1177-1189.
-
(2000)
J. Am. Soc, Inf. Sci.
, vol.51
, pp. 1177-1189
-
-
Ng, K.B.1
Kantor, P.B.2
-
13
-
-
0029304819
-
Combining evidence of multiple query representation for information retrieval
-
Belkin, N. J.; Kantor, P. B.; Fox, E. A.; Shaw, J. A. Combining evidence of multiple query representation for information retrieval. Inf. Process. Manage. 1995, 31, 431-448.
-
(1995)
Inf. Process. Manage.
, vol.31
, pp. 431-448
-
-
Belkin, N.J.1
Kantor, P.B.2
Fox, E.A.3
Shaw, J.A.4
-
14
-
-
2942700377
-
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
-
Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures. J. Chem. Inf. Comput. Sci. 2004, 44, 1177-85.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1177-1185
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
15
-
-
0037361941
-
Combination of fingerprint-based similarity coefficients using data fusion
-
Salim, N.; Holliday, J.; Willett, P. Combination of fingerprint-based similarity coefficients using data fusion. J. Chem. Inf. Comput. Sci. 2003, 43, 435-42.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 435-442
-
-
Salim, N.1
Holliday, J.2
Willett, P.3
-
16
-
-
3543106294
-
Methods of data fusion in information retrieval: Rank vs score combination
-
Hsu, D. F.; Shapiro, J.; Taksa, I. Methods of data fusion in information retrieval: rank vs score combination. DIMACS Technical Report 2002, 58, 1-47.
-
(2002)
DIMACS Technical Report
, vol.58
, pp. 1-47
-
-
Hsu, D.F.1
Shapiro, J.2
Taksa, I.3
-
17
-
-
17444420350
-
Comparing rank and score combination methods for data fusion in information retrieval
-
Hsu, D. F.; Taksa, I. Comparing rank and score combination methods for data fusion in information retrieval. Inf. Retr. 2005, 8, 449-480.
-
(2005)
Inf. Retr.
, vol.8
, pp. 449-480
-
-
Hsu, D.F.1
Taksa, I.2
-
18
-
-
0035025191
-
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
-
Ewing, T. J.; Makino, S.; Skillman, A. G.; Kuntz, I. D. DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases. J. Comput. -Aided Mol. Des. 2001, 15, 411-428.
-
(2001)
J. Comput. -Aided Mol. Des.
, vol.15
, pp. 411-428
-
-
Ewing, T.J.1
Makino, S.2
Skillman, A.G.3
Kuntz, I.D.4
-
19
-
-
0032738842
-
Evaluation of the flexX incremental construction algorithm for protein-ligand docking
-
Kramer, B.; Rarey, M.; Lengauer, T. Evaluation of the flexX incremental construction algorithm for protein-ligand docking. Proteins: Struct., Fund., Bioinf. 1999, 37, 228-241.
-
(1999)
Proteins: Struct., Fund., Bioinf.
, vol.37
, pp. 228-241
-
-
Kramer, B.1
Rarey, M.2
Lengauer, T.3
-
20
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 1997, 267, 727-748.
-
(1997)
J. Mol. Biol.
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
21
-
-
2942721004
-
Virtual screening using protein-ligand docking: Avoiding artificial enrichment
-
Verdonk, M. L.; Berdini, V.; Hartshorn, M. J.; Mooij, W. T.; Murray, C. W.; Taylor, R. D.; Watson, P. Virtual screening using protein-ligand docking: avoiding artificial enrichment. J. Chem. Inf. Comput. Sci. 2004, 44, 793-806.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 793-806
-
-
Verdonk, M.L.1
Berdini, V.2
Hartshorn, M.J.3
Mooij, W.T.4
Murray, C.W.5
Taylor, R.D.6
Watson, P.7
-
22
-
-
0035438402
-
How does consensus scoring work for virtual library screening? An idealized computer experiment
-
Wang, R.; Wang, S. How does consensus scoring work for virtual library screening? An idealized computer experiment. J. Chem. Inf. Comput. Sci. 2001, 41, 1422-6.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1422-1426
-
-
Wang, R.1
Wang, S.2
-
23
-
-
3543126635
-
-
Chuang, H. Y.; Liu, H. F.; Chen, F. A.; Kao, C.-Y.; Hsu, D. F. In Proceedings of the 7th International Symposium on Parallel Architectures, Algorithms, and Networks (I-SPAN) 2004, 625-630.
-
(2004)
Proceedings of the 7th International Symposium on Parallel Architectures, Algorithms, and Networks (I-SPAN)
, pp. 625-630
-
-
Chuang, H.Y.1
Liu, H.F.2
Chen, F.A.3
Kao, C.-Y.4
Hsu, D.F.5
-
24
-
-
1842532062
-
GEMDOCK: A generic evolutionary method for molecular docking
-
Yang, J.-M.; Chen, C.-C. GEMDOCK: a generic evolutionary method for molecular docking. Proteins: Struct., Funct., Bioinf. 2004, 55, 288-304.
-
(2004)
Proteins: Struct., Funct., Bioinf.
, vol.55
, pp. 288-304
-
-
Yang, J.-M.1
Chen, C.-C.2
-
25
-
-
0842304419
-
Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method
-
van Lipzig, M. M.; ter Laak, A. M.; Jongejan, A.; Vermeulen, N. P.; Wamelink, M.; Geerke, D.; Meerman, J. H. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method. J. Med. Chem. 2004, 47, 1018-1030.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1018-1030
-
-
Van Lipzig, M.M.1
Ter Laak, A.M.2
Jongejan, A.3
Vermeulen, N.P.4
Wamelink, M.5
Geerke, D.6
Meerman, J.H.7
-
26
-
-
0033954256
-
The protein data bank
-
Herman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The Protein Data Bank. Nucl. Acids Res. 2000, 28, 235-242.
-
(2000)
Nucl. Acids Res.
, vol.28
, pp. 235-242
-
-
Herman, 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
-
27
-
-
33645262486
-
An evolutionary approach with pharmacophore-based scoring functions for virtual database screening
-
Yang, J.-M.; Shen, T.-W.; Chen, Y.-F.; Chiu, Y.-Y. An evolutionary approach with pharmacophore-based scoring functions for virtual database screening. Lect. Notes Comput. Sci. 2004, 3102, 481-492.
-
(2004)
Lect. Notes Comput. Sci.
, vol.3102
, pp. 481-492
-
-
Yang, J.-M.1
Shen, T.-W.2
Chen, Y.-F.3
Chiu, Y.-Y.4
-
28
-
-
16344377697
-
A pharmacophore-based evolutionary approach for screening selective estrogen receptor modulators
-
Yang, J.-M.; Shen, T.-W. A pharmacophore-based evolutionary approach for screening selective estrogen receptor modulators. Proteins: Struct., Funct., Bioinf. 2005, 59, 205-220.
-
(2005)
Proteins: Struct., Funct., Bioinf.
, vol.59
, pp. 205-220
-
-
Yang, J.-M.1
Shen, T.-W.2
-
29
-
-
0031226772
-
Empirical scoring functions: 1. 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: 1. 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
-
30
-
-
0036985974
-
Seeking novel leads through structurebased pharmacophore design
-
Fisher, L. S.; Guner, O. F. Seeking novel leads through structurebased pharmacophore design. J. Braz. Chem. Soc. 2002, 13, 111-787.
-
(2002)
J. Braz. Chem. Soc.
, vol.13
, pp. 111-787
-
-
Fisher, L.S.1
Guner, O.F.2
-
31
-
-
3543147863
-
-
Hsu, D. F.; Palumbo, A. In Proceedings of the 7th International Symposium on Parallel Architectures, Algorithms, and Networks (I-SPAN) 2004, 557-562.
-
(2004)
Proceedings of the 7th International Symposium on Parallel Architectures, Algorithms, and Networks (I-SPAN)
, pp. 557-562
-
-
Hsu, D.F.1
Palumbo, A.2
-
32
-
-
0037434582
-
Surflex: Fully automatic flexible molecular docking using a molecular similarity-based search engine
-
Jain, A. N. Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. J. Med. Chem. 2003, 46, 499-511.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 499-511
-
-
Jain, A.N.1
|