-
1
-
-
77950560159
-
An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs
-
Perola E. An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs. J Med Chem 2010;53:2986-97
-
(2010)
J Med Chem
, vol.53
, pp. 2986-2997
-
-
Perola, E.1
-
2
-
-
0037394124
-
Designing screens: How to make your hits a hit
-
Walters WP, Namchuk M. Designing screens: how to make your hits a hit. Nat Rev Drug Discov 2003;2:259-66 (Pubitemid 37361684)
-
(2003)
Nature Reviews Drug Discovery
, vol.2
, Issue.4
, pp. 259-266
-
-
Walters, W.P.1
Namchuk, M.2
-
3
-
-
46849089254
-
Recent developments in fragment-based drug discovery
-
DOI 10.1021/jm8000373
-
Congreve M, Chessari G, Tisi G, et al. Recent developments in fragment-based drug discovery. J Med Chem 2008;51:3661-80 (Pubitemid 351956496)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.13
, pp. 3661-3680
-
-
Congreve, M.1
Chessari, G.2
Tisi, D.3
Woodhead, A.J.4
-
4
-
-
0038387389
-
Hit and lead generation: Beyond high-throughput screening
-
DOI 10.1038/nrd1086
-
Bleicher KH, Bohm H-J, Muller K, et al. Hit and lead generation: beyond high throughput screening. Nat Rev Drug Discov 2003;2:369-78 (Pubitemid 37361707)
-
(2003)
Nature Reviews Drug Discovery
, vol.2
, Issue.5
, pp. 369-378
-
-
Bleicher, K.H.1
Bohm, H.-J.2
Muller, K.3
Alanine, A.I.4
-
5
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
DOI 10.1038/nrd1799
-
Schneider G, Fechner U. Computer-based de novo design of drug-like molecules. Nat Rev Drug Discov 2005;4:649-63 (Pubitemid 41149759)
-
(2005)
Nature Reviews Drug Discovery
, vol.4
, Issue.8
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
6
-
-
3242723102
-
Predicting synthetic accessibility: Application in drug discovery and development
-
Baber JC, Feher M. Predicting synthetic accessibility: application in drug discovery and development. Mini Rev Med Chem 2004;4:681-92 (Pubitemid 38961233)
-
(2004)
Mini-Reviews in Medicinal Chemistry
, vol.4
, Issue.6
, pp. 681-692
-
-
Baber, J.C.1
Feher, M.2
-
7
-
-
77949345618
-
Computational approaches for fragment-based and de novo design
-
Loving K, Alberts I, Sherman W. Computational approaches for fragment-based and de novo design. Curr Top Med Chem 2010;10:14-32
-
(2010)
Curr Top Med Chem
, vol.10
, pp. 14-32
-
-
Loving, K.1
Alberts, I.2
Sherman, W.3
-
9
-
-
54849424115
-
On the art of compiling and using 'drug-like' chemical fragment spaces
-
Degen J, Wegscheid-Gerlach C, Zaliani A, et al. On the art of compiling and using 'drug-like' chemical fragment spaces. ChemMedChem 2008;3:1503-7
-
(2008)
ChemMedChem
, vol.3
, pp. 1503-1507
-
-
Degen, J.1
Wegscheid-Gerlach, C.2
Zaliani, A.3
-
10
-
-
0032058905
-
RECAP - Retrosynthetic Combinatorial Analysis Procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell XQ, Judd DB, Watson SP, et al. Recap retrosynthetic combinatorial analysis procedure, a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci 1998;38:511-22 (Pubitemid 128594467)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.3
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
11
-
-
66249098082
-
Knowledge-based approach to de novo design using reaction vectors
-
Patel H, Bodkin MJ, Chen B, et al. Knowledge-based approach to de novo design using reaction vectors. J Chem Inf Model 2009;49:1163-84
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1163-1184
-
-
Patel, H.1
Bodkin, M.J.2
Chen, B.3
-
12
-
-
78049500819
-
Concepts and applications of "natural computing" techniques in de novo drug and peptide design
-
Hiss JA, Hartenfeller M, Schneider G. Concepts and applications of "natural computing" techniques in de novo drug and peptide design. Curr Pharm Des 2010;16:1656-65
-
(2010)
Curr Pharm des
, vol.16
, pp. 1656-1665
-
-
Hiss, J.A.1
Hartenfeller, M.2
Schneider, G.3
-
13
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of small-molecules ligands to macromolecular receptors
-
Gohlke H, Klebe G. Approaches to the description and prediction of the binding affinity of small-molecules ligands to macromolecular receptors. Angew Chem Int Ed 2002;41:2644-76
-
(2002)
Angew Chem Int Ed
, vol.41
, pp. 2644-2676
-
-
Gohlke, H.1
Klebe, G.2
-
14
-
-
15544365691
-
New methodologies for ligand-based virtual screening
-
DOI 10.2174/1381612053507549
-
Stahura FL, Bajorath J. New methodologies for ligand-based virtual screening. Curr Pharm Des 2005;11:1189-202 (Pubitemid 40403377)
-
(2005)
Current Pharmaceutical Design
, vol.11
, Issue.9
, pp. 1189-1202
-
-
Stahura, F.L.1
Bajorath, J.2
-
15
-
-
75349107430
-
Structure-guided expansion of kinase fragment libraries driven by support vector machine models
-
Erickson JA, Mader MM, Watson IA, et al. Structure-guided expansion of kinase fragment libraries driven by support vector machine models. Biochimica et Biophysica Acta 2010;1804:642-52
-
(2010)
Biochimica et Biophysica Acta
, vol.1804
, pp. 642-652
-
-
Erickson, J.A.1
Mader, M.M.2
Watson, I.A.3
-
17
-
-
0002820943
-
SPROUT, HIPPo and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
-
Gillet VJ, Myatt G, Zsoldos Z, et al. SPROUT, HIPPo and CAESA: tools for de novo structure generation and estimation of synthetic accessibility. Perspect Drug Disc Design 1995;3:34-50
-
(1995)
Perspect Drug Disc Design
, vol.3
, pp. 34-50
-
-
Gillet, V.J.1
Myatt, G.2
Zsoldos, Z.3
-
18
-
-
74049124426
-
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
-
Ertl P, Schuffenhauer A. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J Cheminformatics 2009;1:8
-
(2009)
J Cheminformatics
, vol.1
, pp. 8
-
-
Ertl, P.1
Schuffenhauer, A.2
-
19
-
-
42149174453
-
Fragment-based de Novo Ligand design by multiobjective evolutionary optimization
-
DOI 10.1021/ci700424b
-
Dey F, Caflisch A. Fragment-based de novo design by multiobjective evolutionary optimization. J Chem Inf Model 2008;48:679-90 (Pubitemid 351535435)
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.3
, pp. 679-690
-
-
Dey, F.1
Caflisch, A.2
-
22
-
-
78049416427
-
NovoFLAP: A ligand-based de novo design approach for the generation of medicinally relevant ideas
-
Damewood Jr JR, Lerman CL, Masek BB. NovoFLAP: a ligand-based de novo design approach for the generation of medicinally relevant ideas. J Chem Inf Model 2010;50:1296-303
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1296-1303
-
-
Damewood Jr., J.R.1
Lerman, C.L.2
Masek, B.B.3
-
23
-
-
67650945012
-
Second-generation de novo design: A view from a medicinal chemist perspective
-
Zaliani A, Boda K, Seidel T, et al. Second-generation de novo design: a view from a medicinal chemist perspective. J Comput Aided Mol Des 2009;23:593-602
-
(2009)
J Comput Aided Mol des
, vol.23
, pp. 593-602
-
-
Zaliani, A.1
Boda, K.2
Seidel, T.3
-
24
-
-
41849138619
-
Benzodioxoles: Novel cannabinoid-1 receptor inverse agonists for the treatment of obesity
-
DOI 10.1021/jm701487t
-
Alig L, Alsenz J, Andjelkovic M, et al. Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity. J Med Chem 2008;51:2115-27 (Pubitemid 351503267)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.7
, pp. 2115-2127
-
-
Alig, L.1
Alsenz, J.2
Andjelkovic, M.3
Bendels, S.4
Benardeau, A.5
Bleicher, K.6
Bourson, A.7
David-Pierson, P.8
Guba, W.9
Hildbrand, S.10
Kube, D.11
Lubbers, T.12
Mayweg, A.V.13
Narquizian, R.14
Neidhart, W.15
Nettekoven, M.16
Plancher, J.-M.17
Rocha, C.18
Rogers-Evans, M.19
Rover, S.20
Schneider, G.21
Taylor, S.22
Waldmeier, P.23
more..
-
25
-
-
58549112609
-
From molecular shape to potent bioactive agents II: Fragment-based de novo design
-
Proschak E, Sander K, Zettl H, et al. From molecular shape to potent bioactive agents II: fragment-based de novo design. ChemMedChem 2009;4:45-8
-
(2009)
ChemMedChem
, vol.4
, pp. 45-48
-
-
Proschak, E.1
Sander, K.2
Zettl, H.3
-
26
-
-
55049135319
-
2-Aminobenzimidazoles as potent ITK antagonists: De novo design of a pyrrole system targeting additional hydrogen bonding interaction
-
Lo HY, Bentzien J, White A, et al. 2-Aminobenzimidazoles as potent ITK antagonists: de novo design of a pyrrole system targeting additional hydrogen bonding interaction. Tetrahedron Lett 2008;49:7337-40
-
(2008)
Tetrahedron Lett
, vol.49
, pp. 7337-7340
-
-
Lo, H.Y.1
Bentzien, J.2
White, A.3
-
27
-
-
77950677291
-
Taking quinazoline as a general support-nog to design potent and selective kinase inhibitors: Application to FMS-like tyrosine kinase 3
-
Li W-W, Chen J-J, Zeng R-L, et al. Taking quinazoline as a general support-nog to design potent and selective kinase inhibitors: application to FMS-like tyrosine kinase 3. ChemMedChem 2010;5:513-16
-
(2010)
ChemMedChem
, vol.5
, pp. 513-516
-
-
Li, W.-W.1
Chen, J.-J.2
Zeng, R.-L.3
-
28
-
-
67649934675
-
Structure-based de novo design and biochemical evaluation of novel cdc25 phosphatase inhibitors
-
Park H, Bahn YJ, Ryu SE. Structure-based de novo design and biochemical evaluation of novel cdc25 phosphatase inhibitors. Bioorg Med Chem Lett 2009;19:4330-4
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 4330-4334
-
-
Park, H.1
Bahn, Y.J.2
Ryu, S.E.3
-
29
-
-
69949100800
-
Structure-based design of novel human Pin1 inhibitors
-
Guo C, Hou X, Dong L, et al. Structure-based design of novel human Pin1 inhibitors. Bioorg Med Chem Lett 2009;19:5613-16
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 5613-5616
-
-
Guo, C.1
Hou, X.2
Dong, L.3
-
30
-
-
0000217414
-
LigBuilder: A multi-purpose program for structure-based drug design
-
Wang R, Gao Y, Lai L. LigBuilder: a multi-purpose program for structure-based drug design. J Mol Model 2000;6:498-516
-
(2000)
J Mol Model
, vol.6
, pp. 498-516
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
31
-
-
77955517509
-
Druggable pockets and binding site centric chemical space: A paradigm shift in drug discovery
-
Perot S, Sperandio O, Miteva MA, et al. Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery. Drug Discov Today 2010;15:656-67
-
(2010)
Drug Discov Today
, vol.15
, pp. 656-667
-
-
Perot, S.1
Sperandio, O.2
Miteva, M.A.3
-
32
-
-
45449111186
-
Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization
-
DOI 10.1111/j.1747-0285.2008.00672.x
-
Hartenfeller M, Proschak E, Schuller A, et al. Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem Biol Drug Des 2008;72:16-26 (Pubitemid 351852775)
-
(2008)
Chemical Biology and Drug Design
, vol.72
, Issue.1
, pp. 16-26
-
-
Hartenfeller, M.1
Proschak, E.2
Schuller, A.3
Schneider, G.4
-
33
-
-
77952097547
-
PHDD: A new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
-
Huang Q, Li L-N, Yang S-Y. PHDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility. J Mol Graphics Model 2010;28:775-87
-
(2010)
J Mol Graphics Model
, vol.28
, pp. 775-787
-
-
Huang, Q.1
Li, L.-N.2
Yang, S.-Y.3
-
34
-
-
77957227802
-
GARLig: A fully automated tool for subset selection of large fragment spaces via a self-adaptative genetic algorithm
-
Pfeffer P, Fober T, Hullermeier E, et al. GARLig: a fully automated tool for subset selection of large fragment spaces via a self-adaptative genetic algorithm. J Chem Inf Model 2010;50:1644-59
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1644-1659
-
-
Pfeffer, P.1
Fober, T.2
Hullermeier, E.3
|