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The effects of biasing torsional mutations in a conformational GA

Title
The effects of biasing torsional mutations in a conformational GA
Authors
Strizhev A.Abrahamian E.J.Choi S.Leonard J.M.Wolohan P.R.N.Clark R.D.
Ewha Authors
최선
SCOPUS Author ID
최선scopus
Issue Date
2006
Journal Title
Journal of Chemical Information and Modeling
ISSN
1549-9596JCR Link
Citation
vol. 46, no. 4, pp. 1862 - 1870
Indexed
SCI; SCIE; SCOPUS scopus
Abstract
This paper describes the effects of incorporating torsional bias into a conformational Genetic Algorithm (GA) such as that found in the GASP program. Several major conclusions can be drawn. Biasing torsional angles toward values associated with local energy minima increases the rate of convergence of the fitness function (consisting of energy, steric, and pharmacophoric compatibility terms) for a set of molecules, but a definite tradeoff exists between total model energy and the steric and pharmacophoric compatibility terms in the fitness score. Biasing torsions in favor of sets of angles drawn from low-energy conformations does not guarantee low total energy, but biased torsional sampling does generally produce less strained models than does the uniform torsional sampling in classical GASP. Overall, torsionally biased sampling produces good models comprised of energetically favorable ligand conformations. © 2006 American Chemical Society.
DOI
10.1021/ci0502193
Appears in Collections:
약학대학 > 약학과 > Journal papers
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