-
1
-
-
0038387389
-
Hit and lead generation: beyond high-throughput screening
-
Bleicher K.H., et al. Hit and lead generation: beyond high-throughput screening. Nat. Rev. Drug Discov. 2 (2003) 369-378
-
(2003)
Nat. Rev. Drug Discov.
, vol.2
, pp. 369-378
-
-
Bleicher, K.H.1
-
3
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider G., and Fechner U. Computer-based de novo design of drug-like molecules. Nat. Rev. Drug Discov. 4 (2005) 649-663
-
(2005)
Nat. Rev. Drug Discov.
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
4
-
-
45149090978
-
Fragment-based drug discovery using rational design
-
Jhoti H. Fragment-based drug discovery using rational design. Ernst Schering Found. Symp. Proc. 3 (2007) 169-185
-
(2007)
Ernst Schering Found. Symp. Proc.
, vol.3
, pp. 169-185
-
-
Jhoti, H.1
-
5
-
-
42449095567
-
Recent developments in de novo design and scaffold hopping
-
Mauser H., and Guba W. Recent developments in de novo design and scaffold hopping. Curr. Opin. Drug Discov. Dev. 11 (2008) 365-374
-
(2008)
Curr. Opin. Drug Discov. Dev.
, vol.11
, pp. 365-374
-
-
Mauser, H.1
Guba, W.2
-
9
-
-
0001778416
-
Emergence as a construct: history and issues
-
Goldstein J. Emergence as a construct: history and issues. Emergence 1 (1999) 49-72
-
(1999)
Emergence
, vol.1
, pp. 49-72
-
-
Goldstein, J.1
-
10
-
-
33644867602
-
Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
-
Wunberg T., et al. Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits. Drug Discov. Today 11 (2006) 175-180
-
(2006)
Drug Discov. Today
, vol.11
, pp. 175-180
-
-
Wunberg, T.1
-
11
-
-
33947280523
-
Lead-like, drug-like or 'Pub-like': how different are they?
-
Oprea T.I., et al. Lead-like, drug-like or 'Pub-like': how different are they?. J. Comput. Aided Mol. Des. 21 (2007) 113-119
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 113-119
-
-
Oprea, T.I.1
-
14
-
-
0037365125
-
Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles
-
Horvath D., and Jeandenans C. Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles. J. Chem. Inf. Comput. Sci. 43 (2003) 680-690
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 680-690
-
-
Horvath, D.1
Jeandenans, C.2
-
15
-
-
0034680641
-
Virtual screening for bioactive molecules by evolutionary de novo design
-
Schneider G., et al. Virtual screening for bioactive molecules by evolutionary de novo design. Angew. Chem. Int. Ed. Engl. 39 (2000) 4130-4133
-
(2000)
Angew. Chem. Int. Ed. Engl.
, vol.39
, pp. 4130-4133
-
-
Schneider, G.1
-
16
-
-
36148989137
-
SAR index: quantifying the nature of structure-activity relationships
-
Peltason L., and Bajorath J. SAR index: quantifying the nature of structure-activity relationships. J. Med. Chem. 50 (2007) 5571-5578
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5571-5578
-
-
Peltason, L.1
Bajorath, J.2
-
17
-
-
34249846647
-
Artificial intelligence approaches for rational drug design and discovery
-
Duch W., et al. Artificial intelligence approaches for rational drug design and discovery. Curr. Pharm. Des. 13 (2007) 1497-1508
-
(2007)
Curr. Pharm. Des.
, vol.13
, pp. 1497-1508
-
-
Duch, W.1
-
18
-
-
0027976928
-
The rational design of amino acid sequences by artificial neural networks and simulated molecular evolution: de novo design of an idealized leader peptidase cleavage site
-
Schneider G., and Wrede P. The rational design of amino acid sequences by artificial neural networks and simulated molecular evolution: de novo design of an idealized leader peptidase cleavage site. Biophys. J. 66 (1994) 335-344
-
(1994)
Biophys. J.
, vol.66
, pp. 335-344
-
-
Schneider, G.1
Wrede, P.2
-
19
-
-
33749842822
-
Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
-
Weber L., et al. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm. Angew. Chem. Int. Ed. Engl. 34 (1995) 2280-2282
-
(1995)
Angew. Chem. Int. Ed. Engl.
, vol.34
, pp. 2280-2282
-
-
Weber, L.1
-
20
-
-
0034131234
-
Simulated molecular evolution in a full combinatorial library
-
Illgen K., et al. Simulated molecular evolution in a full combinatorial library. Chem. Biol. 7 (2000) 433-441
-
(2000)
Chem. Biol.
, vol.7
, pp. 433-441
-
-
Illgen, K.1
-
22
-
-
34047232962
-
Design of MHC I stabilizing peptides by agent-based exploration of sequence space
-
Hiss J.A., et al. Design of MHC I stabilizing peptides by agent-based exploration of sequence space. Protein Eng. Des. Sel. 20 (2007) 99-108
-
(2007)
Protein Eng. Des. Sel.
, vol.20
, pp. 99-108
-
-
Hiss, J.A.1
-
25
-
-
45449118697
-
Particle swarm optimization - an overview
-
Poli R., et al. Particle swarm optimization - an overview. Swarm Intell. 1 (2007) 33-57
-
(2007)
Swarm Intell.
, vol.1
, pp. 33-57
-
-
Poli, R.1
-
26
-
-
45449111186
-
Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization
-
Hartenfeller M., et al. Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem. Biol. Drug Des. 72 (2008) 16-26
-
(2008)
Chem. Biol. Drug Des.
, vol.72
, pp. 16-26
-
-
Hartenfeller, M.1
-
27
-
-
33845335781
-
Towards predictive ligand design with free-energy based computational methods?
-
Foloppe N., and Hubbard R. Towards predictive ligand design with free-energy based computational methods?. Curr. Med. Chem. 13 (2006) 3583-3608
-
(2006)
Curr. Med. Chem.
, vol.13
, pp. 3583-3608
-
-
Foloppe, N.1
Hubbard, R.2
-
28
-
-
2442647742
-
BREED: generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease
-
Pierce A.C., et al. BREED: generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease. J. Med. Chem. 47 (2004) 2768-2775
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2768-2775
-
-
Pierce, A.C.1
-
30
-
-
0034130399
-
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
Schneider G., et al. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput. Aided Mol. Des. 14 (1999) 487-494
-
(1999)
J. Comput. Aided Mol. Des.
, vol.14
, pp. 487-494
-
-
Schneider, G.1
-
31
-
-
33646265985
-
Flux (1): a virtual synthesis scheme for fragment-based de novo design
-
Fechner U., and Schneider G. Flux (1): a virtual synthesis scheme for fragment-based de novo design. J. Chem. Inf. Model. 46 (2006) 699-707
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 699-707
-
-
Fechner, U.1
Schneider, G.2
-
32
-
-
34247191329
-
Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design
-
Fechner U., and Schneider G. Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design. J. Chem. Inf. Model. 47 (2007) 656-667
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 656-667
-
-
Fechner, U.1
Schneider, G.2
-
33
-
-
0036489455
-
Combinatorial library design using a multiobjective genetic algorithm
-
Gillet V.J., et al. Combinatorial library design using a multiobjective genetic algorithm. J. Chem. Inf. Comput. Sci. 42 (2002) 375-385
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 375-385
-
-
Gillet, V.J.1
-
34
-
-
2942700379
-
A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules
-
Brown N., et al. A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules. J. Chem. Inf. Comput. Sci. 44 (2004) 1079-1087
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1079-1087
-
-
Brown, N.1
-
35
-
-
39049085817
-
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
-
Schüller A., et al. The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. J. Comput. Aided Mol. Des. 22 (2008) 59-68
-
(2008)
J. Comput. Aided Mol. Des.
, vol.22
, pp. 59-68
-
-
Schüller, A.1
-
36
-
-
0242467732
-
Collection of bioactive reference compounds for focused library design
-
Schneider P., and Schneider G. Collection of bioactive reference compounds for focused library design. QSAR Comb. Sci. 22 (2003) 713-718
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 713-718
-
-
Schneider, P.1
Schneider, G.2
-
37
-
-
0032058905
-
RECAP - retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell X.Q., 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. 38 (1998) 511-522
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
-
38
-
-
0035986695
-
Structure of TAR RNA complexed with a Tat-TAR interaction nanomolar inhibitor that was identified by computational screening
-
Du Z., et al. Structure of TAR RNA complexed with a Tat-TAR interaction nanomolar inhibitor that was identified by computational screening. Chem. Biol. 9 (2002) 707-712
-
(2002)
Chem. Biol.
, vol.9
, pp. 707-712
-
-
Du, Z.1
-
39
-
-
0037186503
-
Feature selection for structure-activity correlation using binary particle swarms
-
Agrafiotis D.K., and Cedeno W. Feature selection for structure-activity correlation using binary particle swarms. J. Med. Chem. 45 (2002) 1098-1107
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1098-1107
-
-
Agrafiotis, D.K.1
Cedeno, W.2
-
40
-
-
0042856574
-
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression
-
Cedeno W., and Agrafiotis D.K. Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression. J. Comput. Aided Mol. Des. 17 (2003) 255-263
-
(2003)
J. Comput. Aided Mol. Des.
, vol.17
, pp. 255-263
-
-
Cedeno, W.1
Agrafiotis, D.K.2
-
41
-
-
45449090779
-
Protein folding simulation by particle swarm optimization
-
Meissner M., and Schneider G. Protein folding simulation by particle swarm optimization. Open Struct. Biol. J. 1 (2007) 1-6
-
(2007)
Open Struct. Biol. J.
, vol.1
, pp. 1-6
-
-
Meissner, M.1
Schneider, G.2
-
42
-
-
0033523672
-
'Scaffold-hopping' by topological pharmacophore search: a contribution to virtual screening
-
Schneider G., et al. 'Scaffold-hopping' by topological pharmacophore search: a contribution to virtual screening. Angew. Chem. Int. Ed. Engl. 38 (1999) 2894-2896
-
(1999)
Angew. Chem. Int. Ed. Engl.
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
-
43
-
-
0020068152
-
Self-organized formation of topologically correct feature maps
-
Kohonen T. Self-organized formation of topologically correct feature maps. Biol. Cybern. 43 (1982) 59-69
-
(1982)
Biol. Cybern.
, vol.43
, pp. 59-69
-
-
Kohonen, T.1
-
45
-
-
84954240819
-
Navigation in chemical space: ligand-based design of focused compound libraries
-
Kubinyi H., and Müller G. (Eds), Wiley-VCH
-
Schneider G., and Schneider P. Navigation in chemical space: ligand-based design of focused compound libraries. In: Kubinyi H., and Müller G. (Eds). Chemogenomics in Drug Discovery (2004), Wiley-VCH 341-376
-
(2004)
Chemogenomics in Drug Discovery
, pp. 341-376
-
-
Schneider, G.1
Schneider, P.2
-
46
-
-
57849122231
-
-
Krüger, B. et al. Scaffold-hopping potential of fragment-based de novo design: The chances and limits of variation. Comb. Chem. High Throughput Screen. (in press)
-
Krüger, B. et al. Scaffold-hopping potential of fragment-based de novo design: The chances and limits of variation. Comb. Chem. High Throughput Screen. (in press)
-
-
-
-
47
-
-
0027410184
-
Active site and exosite binding of α-thrombin
-
Tulinsky A., and Qiu X. Active site and exosite binding of α-thrombin. Blood Coagul. Fibrinolysis 4 (1993) 305-312
-
(1993)
Blood Coagul. Fibrinolysis
, vol.4
, pp. 305-312
-
-
Tulinsky, A.1
Qiu, X.2
-
48
-
-
34547661571
-
Peroxisome proliferator-activated receptor structures: ligand specificity, molecular switch and interactions with regulators
-
Zoete V., et al. Peroxisome proliferator-activated receptor structures: ligand specificity, molecular switch and interactions with regulators. Biochim. Biophys. Acta 1771 (2007) 915-925
-
(2007)
Biochim. Biophys. Acta
, vol.1771
, pp. 915-925
-
-
Zoete, V.1
-
49
-
-
0025175641
-
Geometry of binding of the benzamidine- and arginine-based inhibitors Nα-(2-naphthyl-sulphonyl-glycyl)-dl-p-amidinophenylalanyl-piperidi ne (NAPAP) and (2R,4R)-4-methyl-1-[Nα-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesul phonyl)-l-arginyl]-2-piperidine carboxylic acid (MQPA) to human α-thrombin
-
Bode W., et al. Geometry of binding of the benzamidine- and arginine-based inhibitors Nα-(2-naphthyl-sulphonyl-glycyl)-dl-p-amidinophenylalanyl-piperidi ne (NAPAP) and (2R,4R)-4-methyl-1-[Nα-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesul phonyl)-l-arginyl]-2-piperidine carboxylic acid (MQPA) to human α-thrombin. Eur. J. Biochem. 193 (1990) 175-182
-
(1990)
Eur. J. Biochem.
, vol.193
, pp. 175-182
-
-
Bode, W.1
-
50
-
-
1542573343
-
PPAR ligands for metabolic disorders
-
Etgen G.J., and Mantlo N. PPAR ligands for metabolic disorders. Curr. Top. Med. Chem. 3 (2003) 1649-1661
-
(2003)
Curr. Top. Med. Chem.
, vol.3
, pp. 1649-1661
-
-
Etgen, G.J.1
Mantlo, N.2
-
51
-
-
0028129936
-
SR141716A, a potent and selective antagonist of the brain cannabinoid receptor
-
Rinaldi-Carmona M., et al. SR141716A, a potent and selective antagonist of the brain cannabinoid receptor. FEBS Lett. 350 (1994) 240-244
-
(1994)
FEBS Lett.
, vol.350
, pp. 240-244
-
-
Rinaldi-Carmona, M.1
-
52
-
-
33750357203
-
Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists
-
Noeske T., et al. Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists. ChemMedChem 1 (2006) 1066-1068
-
(2006)
ChemMedChem
, vol.1
, pp. 1066-1068
-
-
Noeske, T.1
-
53
-
-
34447567401
-
Searching for drug scaffolds with 3D pharmacophores and neural network ensembles
-
Renner S., et al. Searching for drug scaffolds with 3D pharmacophores and neural network ensembles. Angew. Chem. Int. Ed. Engl. 46 (2007) 5336-5339
-
(2007)
Angew. Chem. Int. Ed. Engl.
, vol.46
, pp. 5336-5339
-
-
Renner, S.1
-
54
-
-
46849089254
-
Recent developments in fragment-based drug discovery
-
Congreve M., et al. Recent developments in fragment-based drug discovery. J. Med. Chem. 51 (2008) 3661-3680
-
(2008)
J. Med. Chem.
, vol.51
, pp. 3661-3680
-
-
Congreve, M.1
-
55
-
-
0027400621
-
Voltage-gated potassium channels regulate calcium-dependent pathways involved in human T lymphocyte activation
-
Lin C.S., et al. Voltage-gated potassium channels regulate calcium-dependent pathways involved in human T lymphocyte activation. J. Exp. Med. 177 (1993) 637-645
-
(1993)
J. Exp. Med.
, vol.177
, pp. 637-645
-
-
Lin, C.S.1
-
56
-
-
41849138619
-
Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity
-
Alig L., et al. Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity. J. Med. Chem. 51 (2008) 2115-2127
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2115-2127
-
-
Alig, L.1
-
57
-
-
0037777697
-
SYNOPSIS: SYNthesize and OPtimize System in Silico
-
Vinkers H.M., et al. SYNOPSIS: SYNthesize and OPtimize System in Silico. J. Med. Chem. 46 (2003) 2765-2773
-
(2003)
J. Med. Chem.
, vol.46
, pp. 2765-2773
-
-
Vinkers, H.M.1
-
58
-
-
0027586682
-
SPROUT: a program for structure generation
-
Gillet V.J., et al. SPROUT: a program for structure generation. J. Comput. Aided Mol. Des. 7 (1993) 127-153
-
(1993)
J. Comput. Aided Mol. Des.
, vol.7
, pp. 127-153
-
-
Gillet, V.J.1
-
59
-
-
0028167547
-
SPROUT: recent developments in the de novo design of molecules
-
Gillet V.J., et al. SPROUT: recent developments in the de novo design of molecules. J. Chem. Inf. Comput. Sci. 34 (1994) 207-217
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 207-217
-
-
Gillet, V.J.1
-
60
-
-
33646583490
-
Structure of Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor
-
Hurt D.E., et al. Structure of Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor. Acta Crystallogr. D Biol. Crystallogr. 62 (2006) 312-323
-
(2006)
Acta Crystallogr. D Biol. Crystallogr.
, vol.62
, pp. 312-323
-
-
Hurt, D.E.1
-
61
-
-
0034650342
-
Structures of human dihydroorotate dehydrogenase in complex with antiproliferative agents
-
Liu S., et al. Structures of human dihydroorotate dehydrogenase in complex with antiproliferative agents. Structure 8 (2000) 25-33
-
(2000)
Structure
, vol.8
, pp. 25-33
-
-
Liu, S.1
-
62
-
-
27744519288
-
The first de novo designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase
-
Heikkilä T., et al. The first de novo designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase. Bioorg. Med. Chem. Lett. 16 (2006) 88-92
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 88-92
-
-
Heikkilä, T.1
-
63
-
-
3242688618
-
A validation study on the practical use of automated de novo design
-
Stahl M., et al. A validation study on the practical use of automated de novo design. J. Comput. Aided Mol. Des. 16 (2002) 459-478
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 459-478
-
-
Stahl, M.1
-
64
-
-
34250179519
-
A new class of histamine H3 receptor antagonists derived from ligand based design
-
Roche O., and Sarmiento R.M.R. A new class of histamine H3 receptor antagonists derived from ligand based design. Bioorg. Med. Chem. Lett. 17 (2007) 3670-3675
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 3670-3675
-
-
Roche, O.1
Sarmiento, R.M.R.2
-
65
-
-
1642458726
-
Scaffold hopping in de novo design. Ligand generation in the absence of receptor information
-
Lloyd D.G., et al. Scaffold hopping in de novo design. Ligand generation in the absence of receptor information. J. Med. Chem. 47 (2004) 493-496
-
(2004)
J. Med. Chem.
, vol.47
, pp. 493-496
-
-
Lloyd, D.G.1
-
66
-
-
34547798995
-
On the effects of permuted input on conformational sampling of drug-like molecules: an evaluation of stochastic proximity embedding
-
Agrafiotis D.K., et al. On the effects of permuted input on conformational sampling of drug-like molecules: an evaluation of stochastic proximity embedding. Chem. Biol. Drug Des. 70 (2007) 123-133
-
(2007)
Chem. Biol. Drug Des.
, vol.70
, pp. 123-133
-
-
Agrafiotis, D.K.1
-
67
-
-
29544447433
-
Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
-
Jorgensen W.L., et al. Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg. Med. Chem. Lett. 16 (2006) 663-667
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 663-667
-
-
Jorgensen, W.L.1
-
68
-
-
40349087132
-
Orphan GPCR research
-
Chung S., et al. Orphan GPCR research. Br. J. Pharmacol. 153 (2008) S339-S346
-
(2008)
Br. J. Pharmacol.
, vol.153
-
-
Chung, S.1
-
69
-
-
48749125396
-
Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening
-
Tanrikulu Y., and Schneider G. Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening. Nat. Rev. Drug Discov. 7 (2008) 667-677
-
(2008)
Nat. Rev. Drug Discov.
, vol.7
, pp. 667-677
-
-
Tanrikulu, Y.1
Schneider, G.2
-
70
-
-
33845782957
-
Query generation to search for inhibitors of enzymatic reactions
-
Reitz M., et al. Query generation to search for inhibitors of enzymatic reactions. J. Chem. Inf. Model. 46 (2006) 2333-2341
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2333-2341
-
-
Reitz, M.1
-
71
-
-
0032514619
-
Peptide design by artificial neural networks and computer-based evolutionary search
-
Schneider G., et al. Peptide design by artificial neural networks and computer-based evolutionary search. Proc. Natl. Acad. Sci. U. S. A. 95 (1998) 12179-12184
-
(1998)
Proc. Natl. Acad. Sci. U. S. A.
, vol.95
, pp. 12179-12184
-
-
Schneider, G.1
-
72
-
-
0029285723
-
A genetic algorithm for the automated generation of molecules within constraints
-
Glen R.C., and Payne A.W.R. A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des. 9 (1995) 181-202
-
(1995)
J. Comput. Aided Mol. Des.
, vol.9
, pp. 181-202
-
-
Glen, R.C.1
Payne, A.W.R.2
-
74
-
-
0032675130
-
Automatic molecular design using evolutionary algorithms
-
Globus A., et al. Automatic molecular design using evolutionary algorithms. Nanotechnology 10 (1999) 290-299
-
(1999)
Nanotechnology
, vol.10
, pp. 290-299
-
-
Globus, A.1
-
75
-
-
0034085674
-
A genetic algorithm for the automated generation of small organic molecules: drug design using an evolutionary algorithm
-
Douguet D., et al. A genetic algorithm for the automated generation of small organic molecules: drug design using an evolutionary algorithm. J. Comput. Aided Mol. Des. 14 (2000) 449-466
-
(2000)
J. Comput. Aided Mol. Des.
, vol.14
, pp. 449-466
-
-
Douguet, D.1
-
76
-
-
0000217414
-
LigBuilder: a multi-purpose program for structure-based drug design
-
Wang R., et al. LigBuilder: a multi-purpose program for structure-based drug design. J. Mol. Model. 6 (2000) 498-516
-
(2000)
J. Mol. Model.
, vol.6
, pp. 498-516
-
-
Wang, R.1
-
77
-
-
0035570105
-
A genetic algorithm for structure based de novo design
-
Pegg S.C.-H., et al. A genetic algorithm for structure based de novo design. J. Comput. Aided Mol. Des. 15 (2001) 911-933
-
(2001)
J. Comput. Aided Mol. Des.
, vol.15
, pp. 911-933
-
-
Pegg, S.C.-H.1
-
78
-
-
0036010698
-
Designing focused libraries using MoSELECT
-
Gillet V.J., et al. Designing focused libraries using MoSELECT. J. Mol. Graph. Model. 20 (2002) 491-498
-
(2002)
J. Mol. Graph. Model.
, vol.20
, pp. 491-498
-
-
Gillet, V.J.1
-
79
-
-
0027607428
-
Molecular recognition using a binary genetic search algorithm
-
Payne A.W., and Glen R.C. Molecular recognition using a binary genetic search algorithm. J. Mol. Graph. 11 (1993) 74-91
-
(1993)
J. Mol. Graph.
, vol.11
, pp. 74-91
-
-
Payne, A.W.1
Glen, R.C.2
-
80
-
-
0023751431
-
Comparative molecuar field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R.D., et al. Comparative molecuar field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110 (1988) 5959-5967
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
-
81
-
-
17144419244
-
LEA3D: a computer-aided ligand design for structure-based drug design
-
Douguet D., et al. LEA3D: a computer-aided ligand design for structure-based drug design. J. Med. Chem. 48 (2005) 2457-2468
-
(2005)
J. Med. Chem.
, vol.48
, pp. 2457-2468
-
-
Douguet, D.1
-
82
-
-
42149174453
-
Fragment-based de novo ligand design by multiobjective evolutionary optimization
-
Dey F., and Caflisch A. Fragment-based de novo ligand design by multiobjective evolutionary optimization. J. Chem. Inf. Model. 48 (2008) 679-690
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 679-690
-
-
Dey, F.1
Caflisch, A.2
-
83
-
-
33646733849
-
Optimized particle swarm optimization (OPSO) and its application to artificial neural network training
-
Meissner M., et al. Optimized particle swarm optimization (OPSO) and its application to artificial neural network training. BMC Bioinformatics 7 (2006) 125
-
(2006)
BMC Bioinformatics
, vol.7
, pp. 125
-
-
Meissner, M.1
-
84
-
-
37849186175
-
SOMMER: self-organising maps for education and research
-
Schmuker M., et al. SOMMER: self-organising maps for education and research. J. Mol. Model. 13 (2007) 225-228
-
(2007)
J. Mol. Model.
, vol.13
, pp. 225-228
-
-
Schmuker, M.1
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