-
1
-
-
0038387389
-
Hit and Lead Generation: Beyond High-Throughput Screening
-
Bleicher, K. H.; Böhm, H.-J.; Müller, K.; Alanine, A. I. Hit and Lead Generation: Beyond High-Throughput Screening. Nat. Rev. Drug Discovery 2003, 2, 369-378.
-
(2003)
Nat. Rev. Drug Discovery
, vol.2
, pp. 369-378
-
-
Bleicher, K.H.1
Böhm, H.-J.2
Müller, K.3
Alanine, A.I.4
-
2
-
-
4344569207
-
The Different Strategies for Designing GPCR and Kinase Targeted Libraries
-
Lowrie, J. F.; Delisle, R. K.; Hobbs, D. W.; Diller, D. J. The Different Strategies for Designing GPCR and Kinase Targeted Libraries. Comb. Chem. High Throughput Screening 2004, 7, 495-510.
-
(2004)
Comb. Chem. High Throughput Screening
, vol.7
, pp. 495-510
-
-
Lowrie, J.F.1
Delisle, R.K.2
Hobbs, D.W.3
Diller, D.J.4
-
3
-
-
0035731507
-
Structure-Based Ligand Design for Flexible Proteins: Application of New F-DycoBlock
-
Zhu, J.; Fan, H.; Liu, H.; Shi, Y. Structure-Based Ligand Design for Flexible Proteins: Application of New F-DycoBlock. J. Comput.-Aided Mol. Des. 2001, 15, 979-996.
-
(2001)
J. Comput.-Aided Mol. Des
, vol.15
, pp. 979-996
-
-
Zhu, J.1
Fan, H.2
Liu, H.3
Shi, Y.4
-
4
-
-
0030409818
-
Computational Tools for Structure-Based Ligand Design
-
Böhm, H.-J. Computational Tools for Structure-Based Ligand Design. Prog. Biophys. Mol. Biol. 1996, 66, 197-220.
-
(1996)
Prog. Biophys. Mol. Biol
, vol.66
, pp. 197-220
-
-
Böhm, H.-J.1
-
5
-
-
21544474149
-
Structural Biology and Drug Discovery
-
Congreve, M.; Murray, C. W.; Blundell, T. L. Structural Biology and Drug Discovery. Drug Discovery Today 2005, 10, 895-907.
-
(2005)
Drug Discovery Today
, vol.10
, pp. 895-907
-
-
Congreve, M.1
Murray, C.W.2
Blundell, T.L.3
-
6
-
-
5344244908
-
Chemical Similarity Searching
-
Willett, P. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 983-996
-
-
Willett, P.1
-
7
-
-
23844449940
-
Computer-Based de Novo Design of Druglike Molecules
-
Schneider, G.; Fechner, U. Computer-Based de Novo Design of Druglike Molecules. Nat. Rev. Drug Discovery 2005, 4, 649-663.
-
(2005)
Nat. Rev. Drug Discovery
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
8
-
-
0034680641
-
Virtual Screening For Bioactive Molecules by Evolutionary de Novo Design
-
Schneider, G.; Clement-Chomienne, O.; Hilfiger, L.; Schneider, P.; Kirsch, S.; Böhm, H.-J.; Neidhart, W. Virtual Screening For Bioactive Molecules by Evolutionary de Novo Design. Angew. Chem., Int. Ed. 2000, 39, 4130-4133.
-
(2000)
Angew. Chem., Int. Ed
, vol.39
, pp. 4130-4133
-
-
Schneider, G.1
Clement-Chomienne, O.2
Hilfiger, L.3
Schneider, P.4
Kirsch, S.5
Böhm, H.-J.6
Neidhart, W.7
-
9
-
-
33646265985
-
-
Fechner, U.; Schneider, G. Flux (1): A Virtual Synthesis Scheme for Fragment-Based De Novo Design. J. Chem. Inf. Model. 2005, 46, 699-707.
-
Fechner, U.; Schneider, G. Flux (1): A Virtual Synthesis Scheme for Fragment-Based De Novo Design. J. Chem. Inf. Model. 2005, 46, 699-707.
-
-
-
-
10
-
-
0242467732
-
Collection of Bioactive Reference Compounds for Focused Library Design
-
Schneider, P.; Schneider, G. Collection of Bioactive Reference Compounds for Focused Library Design. QSAR Comb. Sci. 2003, 22, 713-718.
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 713-718
-
-
Schneider, P.1
Schneider, G.2
-
11
-
-
0032058905
-
RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
-
Lewell, X. O.; Budd, D. B.; Watson, S. P.; Hann, M. M. 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, 35, 511-522.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.35
, pp. 511-522
-
-
Lewell, X.O.1
Budd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
12
-
-
11144320699
-
Navigating Chemical Space for Biology and Medicine
-
Lipinski, C.; Hopkins, A. Navigating Chemical Space for Biology and Medicine. Nature 2004, 432, 855-861.
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
15
-
-
0036137714
-
Deep Insight From Simple Models of Evolution
-
Schwefel, H.-P. Deep Insight From Simple Models of Evolution. Biosystems 2002, 64, 189-198.
-
(2002)
Biosystems
, vol.64
, pp. 189-198
-
-
Schwefel, H.-P.1
-
16
-
-
0037361967
-
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
-
Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E. The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. J. Chem. Inf. Comput. Sci. 2003, 43, 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.Q.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
17
-
-
0033523672
-
Scaffold- Hopping by Topological Pharmacophore Search: A Contribution to Virtual Screening
-
Schneider, G.; Neidhart, W.; Giller, T.; Scnmid, G. "Scaffold- Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. Angew. Chem., Int. Ed. 1999, 38, 2894-2896.
-
(1999)
Angew. Chem., Int. Ed
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Scnmid, G.4
-
18
-
-
8544276588
-
Optimization of a Pharmacophore-Based Correlation Vector Descriptor
-
Fechner, U.; Schneider, G. Optimization of a Pharmacophore-Based Correlation Vector Descriptor. QSAR Comb. Sci. 2004, 23, 19-22.
-
(2004)
QSAR Comb. Sci
, vol.23
, pp. 19-22
-
-
Fechner, U.1
Schneider, G.2
-
19
-
-
3242729478
-
Evaluation of Distance Metrics for Ligand-Based Similarity Searching
-
Rechner, U.; Schneider, G. Evaluation of Distance Metrics for Ligand-Based Similarity Searching. ChemBioChem 2004, 5, 538-540.
-
(2004)
ChemBioChem
, vol.5
, pp. 538-540
-
-
Rechner, U.1
Schneider, G.2
-
20
-
-
0001708959
-
Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited
-
Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A. K. I.; Grier, D. L.; Leland, B. A.; Laufer, J. Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
-
(1992)
J. Chem. Inf. Comput. Sci
, vol.32
, pp. 244-255
-
-
Dalby, A.1
Nourse, J.G.2
Hounshell, W.D.3
Gushurst, A.K.I.4
Grier, D.L.5
Leland, B.A.6
Laufer, J.7
-
21
-
-
0023965741
-
-
Weininger, D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
Weininger, D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
-
-
-
22
-
-
28544434157
-
Statistical Tools for Virtual Screening
-
Krumrine, J. R.; Maynard, A. T.; Lerman, C. L. Statistical Tools for Virtual Screening. J. Med. Chem. 2005, 48, 7477-7481.
-
(2005)
J. Med. Chem
, vol.48
, pp. 7477-7481
-
-
Krumrine, J.R.1
Maynard, A.T.2
Lerman, C.L.3
-
23
-
-
33846013232
-
Scaffold-Hopping: How Far Can You Jump?
-
Schneider, G.; Schneider, P.; Renner, S. Scaffold-Hopping: How Far Can You Jump? QSAR Comb. Sci. 2006, 12, 1162-1171.
-
(2006)
QSAR Comb. Sci
, vol.12
, pp. 1162-1171
-
-
Schneider, G.1
Schneider, P.2
Renner, S.3
-
24
-
-
8544222806
-
Identification of Novel Cannabinoid Receptor Ligands Via Evolutionary de Novo Design and Rapid Parallel Synthesis
-
Rogers-Evans, M.; Alanine, A. I.; Bleicher, K. H.; Kube, D.; Schneider, G. Identification of Novel Cannabinoid Receptor Ligands Via Evolutionary de Novo Design and Rapid Parallel Synthesis. QSAR Comb. Sci. 2004, 23, 426-430.
-
(2004)
QSAR Comb. Sci
, vol.23
, pp. 426-430
-
-
Rogers-Evans, M.1
Alanine, A.I.2
Bleicher, K.H.3
Kube, D.4
Schneider, G.5
-
25
-
-
33646237785
-
Generation and Selection of Novel Estrogen Receptor Ligands Using the de Novo Structure-Based Design Tool, SkelGen
-
Firth-Clark, S.; Willems, H. M. G.; Williams, A.; Harris, W. Generation and Selection of Novel Estrogen Receptor Ligands Using the de Novo Structure-Based Design Tool, SkelGen. J. Chem. Inf. Model. 2006, 46, 642-647.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 642-647
-
-
Firth-Clark, S.1
Willems, H.M.G.2
Williams, A.3
Harris, W.4
-
26
-
-
33646265008
-
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Druglike Molecules
-
Lameijer, E.-W.; Kok, J. N.; Back, T.; Ijzerman, A. P. The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Druglike Molecules. J. Chem. Inf. Model. 2006, 46, 545-552.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 545-552
-
-
Lameijer, E.-W.1
Kok, J.N.2
Back, T.3
Ijzerman, A.P.4
-
29
-
-
0029535737
-
Particle Swarm Optimization
-
Perth, Australia, Nov 27-Dec 1, IEEE: Piscataway, NJ
-
(a) Kennedy, J.; Eberhart, R. C. Particle Swarm Optimization. In Proceedings of IEEE International Conference on Neural Networks, Perth, Australia, Nov 27-Dec 1, 1995; IEEE: Piscataway, NJ, 1995; Vol. 4, pp 1942-1948.
-
(1995)
Proceedings of IEEE International Conference on Neural Networks
, vol.4
, pp. 1942-1948
-
-
Kennedy, J.1
Eberhart, R.C.2
-
30
-
-
0029517385
-
A New Optimizer Using Particle Swarm Theory
-
Nagoya, Japan, Oct 4-6, IEEE: Piscataway, NJ
-
(b) Eberhart, R. C.; Kennedy, J. A New Optimizer Using Particle Swarm Theory. In Proceedings of the Sixth International Symposium on Micromachine and Human Science, Nagoya, Japan, Oct 4-6, 1995; IEEE: Piscataway, NJ, 1995; pp 39-43.
-
(1995)
Proceedings of the Sixth International Symposium on Micromachine and Human Science
, pp. 39-43
-
-
Eberhart, R.C.1
Kennedy, J.2
-
31
-
-
33646733849
-
Optimized Particle Swarm Optimization (OPSO) and Its Application to Artificial Neural Network Training
-
Meissner, M.; Schmuker, M.; Schneider, G. Optimized Particle Swarm Optimization (OPSO) and Its Application to Artificial Neural Network Training. BMC Bioinf. 2006, 7, 125-136.
-
(2006)
BMC Bioinf
, vol.7
, pp. 125-136
-
-
Meissner, M.1
Schmuker, M.2
Schneider, G.3
-
32
-
-
33748652464
-
-
Degen, J.; Rarey, M. FlexNovo: Structure-Based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.
-
Degen, J.; Rarey, M. FlexNovo: Structure-Based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.
-
-
-
|