作者
Camila S de Magalhaes, Carlos Henrique dos S. Barbosa, Diogo M Almeida, Laurent E Dardenne
发表日期
2012
研讨会论文
Intelligent Data Engineering and Automated Learning-IDEAL 2012: 13th International Conference, Natal, Brazil, August 29-31, 2012. Proceedings 13
页码范围
688-698
出版商
Springer Berlin Heidelberg
简介
Docking of small ligand molecules in protein active sites is a very important and challenging problem in the structure-based drug design field. In this work we propose a Differential Evolution algorithm in conjunction with a multi-solution strategy for the flexible ligand docking problem. The proposed algorithm is evaluated on five highly flexible HIV-1 protease ligands, with known three-dimensional structures, having up to 19 conformational degrees of freedom. The docking results and comparison with classic Differential Evolution algorithm indicate that the incorporation of a multi-solution strategy in Differential Evolution algorithms is very promising and can significantly improve molecular docking accuracy.
引用总数
201220132014201511
学术搜索中的文章
CS de Magalhaes, CH dos S. Barbosa, DM Almeida… - Intelligent Data Engineering and Automated Learning …, 2012