-
1
-
-
11144320699
-
Navigating chemical space for biology and medicine
-
Lipinski, C. and Hopkins, A. (2004) Navigating chemical space for biology and medicine. Nature, 432, 855-861.
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
2
-
-
67349190954
-
The chemist as astronaut: searching for biologically useful space in the chemical universe
-
Triggle, D.J. (2009) The chemist as astronaut: searching for biologically useful space in the chemical universe. Biochem. Pharmacol., 78, 217-223.
-
(2009)
Biochem. Pharmacol.
, vol.78
, pp. 217-223
-
-
Triggle, D.J.1
-
3
-
-
67649619336
-
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum, L.C. and Reymond, J.L. (2009) 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J. Am. Chem. Soc., 131, 8732-8733.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.L.2
-
4
-
-
45449111186
-
Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization
-
Hartenfeller, M., Proschak, E., Schuller, A. and Schneider, G. (2008) Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem. Biol. Drug Des., 72, 16-26.
-
(2008)
Chem. Biol. Drug Des.
, vol.72
, pp. 16-26
-
-
Hartenfeller, M.1
Proschak, E.2
Schuller, A.3
Schneider, G.4
-
5
-
-
41549158995
-
Sharing chemical information without sharing chemical structure
-
Masek, B.B., Shen, L., Smith, K.M. and Pearlman, R.S. (2008) Sharing chemical information without sharing chemical structure. J. Chem. Inf. Model, 48, 256-261.
-
(2008)
J. Chem. Inf. Model
, vol.48
, pp. 256-261
-
-
Masek, B.B.1
Shen, L.2
Smith, K.M.3
Pearlman, R.S.4
-
6
-
-
0000217414
-
LigBuilder: a multi-purpose program for Structure-based drug design
-
Wang, R., Gao, Y. and Lai, L. (2000) LigBuilder: a multi-purpose program for Structure-based drug design. J. Mol. Model, 6, 498-516.
-
(2000)
J. Mol. Model
, vol.6
, pp. 498-516
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
7
-
-
0029285723
-
A genetic algorithm for the automated generation of molecules within constraints
-
Glen, R.C. and Payne, A.W. (1995) A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des., 9, 181-202.
-
(1995)
J. Comput. Aided Mol. Des.
, vol.9
, pp. 181-202
-
-
Glen, R.C.1
Payne, A.W.2
-
8
-
-
0035570105
-
A genetic algorithm for structure-based de novo design
-
Pegg, S.C., Haresco, J.J. and Kuntz, I.D. (2001) A genetic algorithm for structure-based de novo design. J. Comput. Aided Mol. Des., 15, 911-933.
-
(2001)
J. Comput. Aided Mol. Des.
, vol.15
, pp. 911-933
-
-
Pegg, S.C.1
Haresco, J.J.2
Kuntz, I.D.3
-
9
-
-
0029242576
-
PRO-LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules
-
Clark, D.E., Frenkel, D., Levy, S.A., Li, J., Murray, C.W., Robson, B., Waszkowycz, B. and Westhead, D.R. (1995) PRO-LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules. J. Comput. Aided Mol. Des., 9, 13-32.
-
(1995)
J. Comput. Aided Mol. Des.
, vol.9
, pp. 13-32
-
-
Clark, D.E.1
Frenkel, D.2
Levy, S.A.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
Westhead, D.R.8
-
10
-
-
3242688618
-
A validation study on the practical use of automated de novo design
-
Stahl, M., Todorov, N.P., James, T., Mauser, H., Boehm, H.J. and Dean, P.M. (2002) A validation study on the practical use of automated de novo design. J. Comput. Aided Mol. Des., 16, 459-478.
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 459-478
-
-
Stahl, M.1
Todorov, N.P.2
James, T.3
Mauser, H.4
Boehm, H.J.5
Dean, P.M.6
-
11
-
-
13844312649
-
ZINC-a free database of commercially available compounds for virtual screening
-
Irwin, J.J. and Shoichet, B.K. (2005) ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model, 45, 177-182.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
12
-
-
0041418274
-
Recent advances in de novo design strategy for practical lead identification
-
Honma, T. (2003) Recent advances in de novo design strategy for practical lead identification. Med. Res. Rev., 23, 606-632.
-
(2003)
Med. Res. Rev.
, vol.23
, pp. 606-632
-
-
Honma, T.1
-
13
-
-
0034240696
-
Synergy between combinatorial chemistry and de novo design
-
Leach, A.R., Bryce, R.A. and Robinson, A.J. (2000) Synergy between combinatorial chemistry and de novo design. J. Mol. Graph Model, 18, 358-367, 526.
-
(2000)
J. Mol. Graph Model
, vol.18
, Issue.358-367
, pp. 526
-
-
Leach, A.R.1
Bryce, R.A.2
Robinson, A.J.3
-
14
-
-
70350508203
-
Searching chemical space with the Bayesian Idea Generator
-
van Hoorn, W.P. and Bell, A.S. (2009) Searching chemical space with the Bayesian Idea Generator. J. Chem. Inf. Model, 49, 2211-2220.
-
(2009)
J. Chem. Inf. Model
, vol.49
, pp. 2211-2220
-
-
van Hoorn, W.P.1
Bell, A.S.2
-
15
-
-
68749088518
-
Dynamic template-assisted strategies in fragment-based drug discovery
-
Schmidt, M.F. and Rademann, J. (2009) Dynamic template-assisted strategies in fragment-based drug discovery. Trends Biotechnol, 27, 512-521.
-
(2009)
Trends Biotechnol
, vol.27
, pp. 512-521
-
-
Schmidt, M.F.1
Rademann, J.2
-
16
-
-
5644276317
-
In situ click chemistry: enzyme inhibitors made to their own specifications
-
Manetsch, R., Krasinski, A., Radic, Z., Raushel, J., Taylor, P., Sharpless, K.B. and Kolb, H.C. (2004) In situ click chemistry: enzyme inhibitors made to their own specifications. J. Am. Chem. Soc., 126, 12809-12818.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 12809-12818
-
-
Manetsch, R.1
Krasinski, A.2
Radic, Z.3
Raushel, J.4
Taylor, P.5
Sharpless, K.B.6
Kolb, H.C.7
-
17
-
-
11244252206
-
In situ click chemistry: enzyme-generated inhibitors of carbonic anhydrase II
-
Mocharla, V.P., Colasson, B., Lee, L.V., Roper, S., Sharpless, K.B., Wong, C.H. and Kolb, H.C. (2004) In situ click chemistry: enzyme-generated inhibitors of carbonic anhydrase II. Angew. Chem. Int. Ed. Engl., 44, 116-120.
-
(2004)
Angew. Chem. Int. Ed. Engl.
, vol.44
, pp. 116-120
-
-
Mocharla, V.P.1
Colasson, B.2
Lee, L.V.3
Roper, S.4
Sharpless, K.B.5
Wong, C.H.6
Kolb, H.C.7
-
18
-
-
1242342257
-
Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation
-
Bourne, Y., Kolb, H.C., Radic, Z., Sharpless, K.B., Taylor, P. and Marchot, P. (2004) Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation. Proc. Natl Acad. Sci. USA, 101, 1449-1454.
-
(2004)
Proc. Natl Acad. Sci. USA
, vol.101
, pp. 1449-1454
-
-
Bourne, Y.1
Kolb, H.C.2
Radic, Z.3
Sharpless, K.B.4
Taylor, P.5
Marchot, P.6
-
19
-
-
48349086086
-
Current status and future direction of the molecular modeling industry
-
Richon, A.B. (2008) Current status and future direction of the molecular modeling industry. Drug Discov. Today, 13, 665-669.
-
(2008)
Drug Discov. Today
, vol.13
, pp. 665-669
-
-
Richon, A.B.1
-
20
-
-
48149087440
-
An early history of the molecular modeling industry
-
Richon, A.B. (2008) An early history of the molecular modeling industry. Drug Discov. Today, 13, 659-664.
-
(2008)
Drug Discov. Today
, vol.13
, pp. 659-664
-
-
Richon, A.B.1
-
21
-
-
0027136267
-
The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses
-
Tschinke, V. and Cohen, N.C. (1993) The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses. J. Med. Chem., 36, 3863-3870.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 3863-3870
-
-
Tschinke, V.1
Cohen, N.C.2
-
22
-
-
34548289911
-
Free resources to assist structure-based virtual ligand screening experiments
-
Villoutreix, B.O., Renault, N., Lagorce, D., Sperandio, O., Montes, M. and Miteva, M.A. (2007) Free resources to assist structure-based virtual ligand screening experiments. Curr. Protein Pept. Sci., 8, 381-411.
-
(2007)
Curr. Protein Pept. Sci.
, vol.8
, pp. 381-411
-
-
Villoutreix, B.O.1
Renault, N.2
Lagorce, D.3
Sperandio, O.4
Montes, M.5
Miteva, M.A.6
-
23
-
-
70349211752
-
Automated docking screens: a feasibility study
-
Irwin, J.J., Shoichet, B.K., Mysinger, M.M., Huang, N., Colizzi, F., Wassam, P. and Cao, Y. (2009) Automated docking screens: a feasibility study. J. Med. Chem., 52, 5712-5720.
-
(2009)
J. Med. Chem.
, vol.52
, pp. 5712-5720
-
-
Irwin, J.J.1
Shoichet, B.K.2
Mysinger, M.M.3
Huang, N.4
Colizzi, F.5
Wassam, P.6
Cao, Y.7
-
24
-
-
33747829590
-
TarFisDock: a web server for identifying drug targets with docking approach
-
Li, H., Gao, Z., Kang, L., Zhang, H., Yang, K., Yu, K., Luo, X., Zhu, W., Chen, K., Shen, J. et al. (2006) TarFisDock: a web server for identifying drug targets with docking approach. Nucleic Acids Res., 34, W219-W224.
-
(2006)
Nucleic Acids Res.
, vol.34
-
-
Li, H.1
Gao, Z.2
Kang, L.3
Zhang, H.4
Yang, K.5
Yu, K.6
Luo, X.7
Zhu, W.8
Chen, K.9
Shen, J.10
-
25
-
-
17144419244
-
LEA3D: a computer-aided Ligand design for structure-based drug design
-
Douguet, D., Munier-Lehmann, H., Labesse, G. and Pochet, S. (2005) LEA3D: a computer-aided Ligand design for structure-based drug design. J. Med. Chem., 48, 2457-2468.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 2457-2468
-
-
Douguet, D.1
Munier-Lehmann, H.2
Labesse, G.3
Pochet, S.4
-
26
-
-
62449330667
-
Empirical scoring functions for advanced protein-ligand docking with PLANTS
-
Korb, O., Stutzle, T. and Exner, T.E. (2009) Empirical scoring functions for advanced protein-ligand docking with PLANTS. J. Chem. Inf. Model, 49, 84-96.
-
(2009)
J. Chem. Inf. Model
, vol.49
, pp. 84-96
-
-
Korb, O.1
Stutzle, T.2
Exner, T.E.3
-
27
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey, M., Kramer, B., Lengauer, T. and Klebe, G. (1996) A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol., 261, 470-489.
-
(1996)
J. Mol. Biol.
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
28
-
-
34547594044
-
Frog: a FRee Online druG 3D conformation generator
-
Leite, T.B., Gomes, D., Miteva, M.A., Chomilier, J., Villoutreix, B.O. and Tuffery, P. (2007) Frog: a FRee Online druG 3D conformation generator. Nucleic Acids Res., 35, W568-W572.
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Leite, T.B.1
Gomes, D.2
Miteva, M.A.3
Chomilier, J.4
Villoutreix, B.O.5
Tuffery, P.6
-
29
-
-
0037011890
-
Development of a virtual screening method for identification of "frequent hitters" in compound libraries
-
Roche, O., Schneider, P., Zuegge, J., Guba, W., Kansy, M., Alanine, A., Bleicher, K., Danel, F., Gutknecht, E.M., Rogers-Evans, M. et al. (2002) Development of a virtual screening method for identification of "frequent hitters" in compound libraries. J. Med. Chem., 45, 137-142.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 137-142
-
-
Roche, O.1
Schneider, P.2
Zuegge, J.3
Guba, W.4
Kansy, M.5
Alanine, A.6
Bleicher, K.7
Danel, F.8
Gutknecht, E.M.9
Rogers-Evans, M.10
-
30
-
-
0024716284
-
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships
-
Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. and Robins, R.K. (1989) Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. J. Chem. Inf. Comput. Sci., 29, 163-172.
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Revankar, G.R.3
Robins, R.K.4
-
31
-
-
67349154498
-
Combinatorial chemistry: oh what a decade or two can do
-
Moos, W.H., Hurt, C.R. and Morales, G.A. (2009) Combinatorial chemistry: oh what a decade or two can do. Mol. Divers., 13, 241-245.
-
(2009)
Mol. Divers.
, vol.13
, pp. 241-245
-
-
Moos, W.H.1
Hurt, C.R.2
Morales, G.A.3
-
32
-
-
3242886771
-
PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations
-
Dolinsky, T.J., Nielsen, J.E., McCammon, J.A. and Baker, N.A. (2004) PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations. Nucleic Acids Res., 32, W665-W667.
-
(2004)
Nucleic Acids Res.
, vol.32
-
-
Dolinsky, T.J.1
Nielsen, J.E.2
McCammon, J.A.3
Baker, N.A.4
-
33
-
-
48449086927
-
PharmaGist: a webserver for ligand-based pharmacophore detection
-
Schneidman-Duhovny, D., Dror, O., Inbar, Y., Nussinov, R. and Wolfson, H.J. (2008) PharmaGist: a webserver for ligand-based pharmacophore detection. Nucleic Acids Res., 36, W223-W228.
-
(2008)
Nucleic Acids Res.
, vol.36
-
-
Schneidman-Duhovny, D.1
Dror, O.2
Inbar, Y.3
Nussinov, R.4
Wolfson, H.J.5
-
34
-
-
48449105792
-
Superimpose: a 3D structural superposition server
-
Bauer, R.A., Bourne, P.E., Formella, A., Frommel, C., Gille, C., Goede, A., Guerler, A., Hoppe, A., Knapp, E.W., Poschel, T. et al. (2008) Superimpose: a 3D structural superposition server. Nucleic Acids Res., 36, W47-W54.
-
(2008)
Nucleic Acids Res.
, vol.36
-
-
Bauer, R.A.1
Bourne, P.E.2
Formella, A.3
Frommel, C.4
Gille, C.5
Goede, A.6
Guerler, A.7
Hoppe, A.8
Knapp, E.W.9
Poschel, T.10
-
35
-
-
67849106534
-
wwLigCSRre: a 3D ligand-based server for hit identification and optimization
-
Sperandio, O., Petitjean, M. and Tuffery, P. (2009) wwLigCSRre: a 3D ligand-based server for hit identification and optimization. Nucleic Acids Res., 37, W504-W509.
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Sperandio, O.1
Petitjean, M.2
Tuffery, P.3
-
36
-
-
33747851729
-
FAF-Drugs: free ADME/tox filtering of compound collections
-
Miteva, M.A., Violas, S., Montes, M., Gomez, D., Tuffery, P. and Villoutreix, B.O. (2006) FAF-Drugs: free ADME/tox filtering of compound collections. Nucleic Acids Res., 34, W738-W744.
-
(2006)
Nucleic Acids Res.
, vol.34
-
-
Miteva, M.A.1
Violas, S.2
Montes, M.3
Gomez, D.4
Tuffery, P.5
Villoutreix, B.O.6
-
37
-
-
0036022960
-
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
-
Wang, R., Lai, L. and Wang, S. (2002) Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput. Aided Mol. Des., 16, 11-26.
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 11-26
-
-
Wang, R.1
Lai, L.2
Wang, S.3
|