作者
Camila S de Magalhaes, Helio JC Barbosa, Laurent E Dardenne
发表日期
2004
研讨会论文
Genetic and Evolutionary Computation–GECCO 2004: Genetic and Evolutionary Computation Conference, Seattle, WA, USA, June 26-30, 2004. Proceedings, Part I
页码范围
368-379
出版商
Springer Berlin Heidelberg
简介
In this work we have implemented and analyzed the performance of a new real coded steady-state genetic algorithm (SSGA) for the flexible ligand-receptor docking problem. The algorithm employs a grid-based methodology, considering the receptor rigid, and the GROMOS classical molecular force field to evaluate the energy function. In the implementation we used the restricted tournament selection (RTS) technique in order to find multiple solutions and also introduced a new variation of this technique with an insertion criterion based in the root-mean-square-deviation (RMSD) between the ligand structures. The SSGA was tested in docking four HIV1 protease-ligand complexes with known three-dimensional structures. All ligands tested are highly flexible, having 12 to 20 conformational degrees of freedom. The implemented docking methodology was able to dock successfully all flexible ligands tested …
引用总数
200420052006200720082009201020112012201320142015201620172018201920202021202220232024112413222632521
学术搜索中的文章
CS de Magalhaes, HJC Barbosa, LE Dardenne - Genetic and Evolutionary Computation–GECCO 2004 …, 2004