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Genetic docking algorithm

Genetic algorithms can also be used to perform molecular docking [Judson et d. 1994 Jont et d. 1995b Oshiro et d. 1995]. Each chromosome codes not only for the internal conform tion of the ligand as described in Section 9.9.1 but also for the orientation of the ligand withi the receptor site. Both the orientation and the internal conformation will thus vary as th populations evolve. The score of each docked structure within the site acts as the fitnes function used to select the individuals for the next iteration. [Pg.679]

Kramer B, M Rarey and T Lengauer 1999. Evaluation of the FLEXX Incremental Constructioi Algorithm for Protein-Ligand Docking. Proteins Structure, Function and Genetics 37 228-241. [Pg.739]

C M, 1D Kuntz and J S Dixon 1995. Flexible Ligand Docking Using a Genetic Algorithm. Journal Zomputer-Aided Molecular Design 9 113-130. [Pg.740]

RS Judson, EP Jaeger, AM Treasurywala. A genetic algorithm based method for docking fiexible molecules. THEOCHEM 114 191-206, 1994. [Pg.89]

CM Oshiro, ID Kuntz, JS Dixson. Elexible ligand docking using a genetic algorithm. J Com-put-Aided Mol Des 9 113-130, 1995. [Pg.89]

Kramer B, Rarey M, Lengauer T. Evaluation of the FlexX incremental construction algorithm for protein ligand docking. Proteins Struct Fund Genet 1999 37 228-41. [Pg.424]

Morris, G.M., Goodsell, D.S., Halliday, R.S., Huey, R., Hart, W.E., Belew, R.K. and Olson, A.J. (1998). Automated docking using a lamarckian genetic algorithm and empirical binding free energy function. Journal of Computational Chemistry 19 1639-1662. [Pg.204]

Jones G, Willett P, Glen AR, Taylor R. 1997. Development and validation of a genetic algorithm for flexible docking. J Mol Biol 267(3) 727-748. [Pg.303]

Leach, A.R., and Taylor, R. Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries. ACS Symp. Ser. Am. Chem. Soc. 1999, 719, 271-291. [Pg.114]

Halperin, 1., Ma, B., Wolfson, H., and Nussinov, R. Principles of docking an overview of search algorithms and a guide to scoring functions. Proteins Struct., Fund., Genet. 2002, 47,... [Pg.137]

Morris, G. M., et al. (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J. Comput. Chem. 19, 1638-1662. [Pg.507]

C.M. Oshiro, I.D. Kuntz. Flexible ligand docking using a genetic algorithm. J. Comput.-Aided Mol. Des., 9, 113—130, 1995. [Pg.148]

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See also in sourсe #XX -- [ Pg.40 ]



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