-
1
-
-
0030039619
-
The art and practice of structure-based drug design: A molecular modeling perspective
-
Bohacek, R. S.; McMartin, C.; Guida, W. C. The art and practice of structure-based drug design: a molecular modeling perspective. Med. Res. Rev. 1996, 16, 3-50.
-
(1996)
Med. Res. Rev.
, vol.16
, pp. 3-50
-
-
Bohacek, R.S.1
McMartin, C.2
Guida, W.C.3
-
2
-
-
33646271388
-
-
accessed August 18, 2005
-
As taken from www.cas.org/scifinder/ataglance.html (accessed August 18, 2005).
-
-
-
-
3
-
-
26444464279
-
-
Clark, D. E., Ed.; Wiley-VCH: Weinheim, Germany, Chapter 4
-
Gillet, V. J. In Evolutionary Algorithms in Molecular Design; Clark, D. E., Ed.; Wiley-VCH: Weinheim, Germany, 2000; Chapter 4, pp 49-69.
-
(2000)
Evolutionary Algorithms in Molecular Design
, pp. 49-69
-
-
Gillet, V.J.1
-
4
-
-
26444517727
-
Evolutionary algorithms in drug design
-
Lameijer, E. W.; Baeck, Th.; Kok, J.; Uzerman, A. P. Evolutionary algorithms in drug design. Nat. Comput. 2005, 4, 177-243.
-
(2005)
Nat. Comput.
, vol.4
, pp. 177-243
-
-
Lameijer, E.W.1
Baeck, T.2
Kok, J.3
Uzerman, A.P.4
-
5
-
-
0034085674
-
A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
-
Douguet, D.; Thoreau, E.; Grassy, G. A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm. J. Comput.-Aided Mol. Des. 2000, 14, 449-466.
-
(2000)
J. Comput.-aided Mol. Des.
, vol.14
, pp. 449-466
-
-
Douguet, D.1
Thoreau, E.2
Grassy, G.3
-
6
-
-
0032675130
-
Automated molecular design using evolutionary techniques
-
Globus, A.; Lawton, J.; Wipke, T. Automated molecular design using evolutionary techniques. Nanotechnology 1999, 10, 290-299.
-
(1999)
Nanotechnology
, vol.10
, pp. 290-299
-
-
Globus, A.1
Lawton, J.2
Wipke, T.3
-
7
-
-
0029285723
-
A genetic algorithm for the automated generation of molecules within constraints
-
Glen, R. C.; Payne, A. W. R. A genetic algorithm for the automated generation of molecules within constraints. J. Comput.-Aided Mol. Des. 1995, 9, 181-202.
-
(1995)
J. Comput.-aided Mol. Des.
, vol.9
, pp. 181-202
-
-
Glen, R.C.1
Payne, A.W.R.2
-
8
-
-
0034130399
-
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
Schneider, G.; Lee, M.-L.; Stahl, M.; Schneider, P. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput.-Aided Mol. Des. 2000, 14, 487-494.
-
(2000)
J. Comput.-aided Mol. Des.
, vol.14
, pp. 487-494
-
-
Schneider, G.1
Lee, M.-L.2
Stahl, M.3
Schneider, P.4
-
9
-
-
0035570105
-
A genetic algorithm for structure-based de novo design
-
Pegg, S. C.-H.; Haresco, J. J.; Kuntz, I. D. A genetic algorithm for structure-based de novo design. J. Comput.-Aided Mol. Des. 2001, 15, 911-933.
-
(2001)
J. Comput.-aided Mol. Des.
, vol.15
, pp. 911-933
-
-
Pegg, S.C.-H.1
Haresco, J.J.2
Kuntz, I.D.3
-
10
-
-
0037777697
-
SYNOPSIS: SYNthesize and optimize system in silico
-
Vinkers, M. H.; De Jonge, M. R.; Daeyaert, F. F. D.; Heeres, J.; Koymans, L. M. H.; Van Lenthe, J. H.; Lewi, P. J.; Timmerman, H.; Van Aken, K.; Janssen, P. A. J. SYNOPSIS: SYNthesize and Optimize System in Silico. J. Med. Chem. 2003, 46, 2765-2773.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 2765-2773
-
-
Vinkers, M.H.1
De Jonge, M.R.2
Daeyaert, F.F.D.3
Heeres, J.4
Koymans, L.M.H.5
Van Lenthe, J.H.6
Lewi, P.J.7
Timmerman, H.8
Van Aken, K.9
Janssen, P.A.J.10
-
11
-
-
33646230813
-
-
accessed August 18, 2005
-
MDL-file format http://www.mdli.com/downloads/public/ctfile/ ctfile.jsp (accessed August 18, 2005).
-
MDL-file Format
-
-
-
12
-
-
0001708959
-
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
-
See also: 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
-
13
-
-
0023965741
-
SMILES: A chemical language and information system. 1. Introduction to methodology and encoding rules
-
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.
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
14
-
-
0003479517
-
-
Morgan-Kaufmann: San Francisco, CA
-
Banzhaf, W.; Nordin P.; Keller, R. E.; Francone, F. D. Genetic Programming - An Introduction; Morgan-Kaufmann: San Francisco, CA, 1998.
-
(1998)
Genetic Programming - An Introduction
-
-
Banzhaf, W.1
Nordin, P.2
Keller, R.E.3
Francone, F.D.4
-
15
-
-
0011137935
-
Molecular evolution: A hierarchical representation for chemical topology and its automated manipulation
-
University of Wisconsin, Madison, Wisconsin, July 22-25, Morgan Kaufmann: San Francisco, CA, 1998
-
Nachbar, R. B. Molecular Evolution: A Hierarchical Representation for Chemical Topology and Its Automated Manipulation. In Genetic Programming 1998: Proceedings of the Third Annual Conference, University of Wisconsin, Madison, Wisconsin, July 22-25, 1998; Morgan Kaufmann: San Francisco, CA, 1998; pp 246-253.
-
(1998)
Genetic Programming 1998: Proceedings of the Third Annual Conference
, pp. 246-253
-
-
Nachbar, R.B.1
-
16
-
-
0036706734
-
Genetic algorithm for the design of molecules with desired properties
-
Kamphausen, S.; Höltge, N.; Wirsching, F.; Morys-Wortmann, C.; Riester, D.; Goetz, R.; Thürk, M.; Schwienhorst, A. Genetic algorithm for the design of molecules with desired properties. J. Comput.-Aided Mol. Des. 2002, 16, 551-567.
-
(2002)
J. Comput.-aided Mol. Des.
, vol.16
, pp. 551-567
-
-
Kamphausen, S.1
Höltge, N.2
Wirsching, F.3
Morys-Wortmann, C.4
Riester, D.5
Goetz, R.6
Thürk, M.7
Schwienhorst, A.8
-
17
-
-
10044263240
-
Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR
-
Sheridan, R. P.; Feuston, B. P.; Maiorov, V. N.; Kearsley, S. K. Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR. J. Chem. Inf. Comput. Sci. 2004, 44, 1912-1928.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1912-1928
-
-
Sheridan, R.P.1
Feuston, B.P.2
Maiorov, V.N.3
Kearsley, S.K.4
-
18
-
-
0003602231
-
-
Bäck, T., Fogel D. B., Michalewicz, Z., Eds.; Oxford University Press: New York; Institute of Physics Publishing: Bristol, U. K.
-
Banzhaf, W. In Handbook of Evolutionary Computation; Bäck, T., Fogel D. B., Michalewicz, Z., Eds.; Oxford University Press: New York; Institute of Physics Publishing: Bristol, U. K., 1997.
-
(1997)
Handbook of Evolutionary Computation
-
-
Banzhaf, W.1
-
20
-
-
0000530063
-
Interactive evolutionary computing: Fusion of the capacities of EC optimization and human evaluation
-
Takagi, H. Interactive Evolutionary Computing: Fusion of the capacities of EC Optimization and Human Evaluation. Proc. IEEE 2001, 89, 1275-1296.
-
(2001)
Proc. IEEE
, vol.89
, pp. 1275-1296
-
-
Takagi, H.1
-
21
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
22
-
-
33646251856
-
-
accessed November 21, 2005
-
See: www.iupac.org/goldbook/B00732.pdf (accessed November 21, 2005).
-
-
-
-
23
-
-
0031048319
-
Influenze neuramidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: Design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity
-
Kim, C. U.; Lew, W.; Williams, M. A.; Liu, H.; Zhang, L.; Swaminathan, S.; Bischofberger, N.; Chen, M. S.; Mendel, D. B.; Tai, C. Y.; Laver, W. G.; Stevens, R. C. Influenze neuramidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity. J. Am. Chem. Soc. 1997, 119, 681-690.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 681-690
-
-
Kim, C.U.1
Lew, W.2
Williams, M.A.3
Liu, H.4
Zhang, L.5
Swaminathan, S.6
Bischofberger, N.7
Chen, M.S.8
Mendel, D.B.9
Tai, C.Y.10
Laver, W.G.11
Stevens, R.C.12
-
24
-
-
84884671418
-
-
accessed August 18, 2005
-
The Beilstein Database. http://www.beilstein-institut.de/englisch/1024/ chemie/index.php3 (accessed August 18, 2005).
-
The Beilstein Database
-
-
-
25
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider, G.; Fechner, U. Computer-based de novo design of drug-like 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
-
26
-
-
2942700379
-
A graph-based gemetic algorithm and its application to the multiobjective evolution of median molecules
-
Brown, N.; McKay, B.; Gilardoni, F.; Gasteiger, J. A graph-based gemetic algorithm and its application to the multiobjective evolution of median molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1079-1087.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1079-1087
-
-
Brown, N.1
McKay, B.2
Gilardoni, F.3
Gasteiger, J.4
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