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Volumn 46, Issue 2, 2006, Pages 545-552

The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL LABORATORIES; COMPUTATIONAL METHODS; COMPUTER SOFTWARE; DRUG PRODUCTS; EVOLUTIONARY ALGORITHMS; KNOWLEDGE ACQUISITION;

EID: 33646265008     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050369d     Document Type: Conference Paper
Times cited : (90)

References (26)
  • 1
    • 0030039619 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • accessed August 18, 2005
    • As taken from www.cas.org/scifinder/ataglance.html (accessed August 18, 2005).
  • 3
    • 26444464279 scopus 로고    scopus 로고
    • 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
  • 5
    • 0034085674 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 11
    • 33646230813 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 15
    • 0011137935 scopus 로고    scopus 로고
    • 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
  • 17
    • 10044263240 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • accessed November 21, 2005
    • See: www.iupac.org/goldbook/B00732.pdf (accessed November 21, 2005).
  • 23
    • 0031048319 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.