MUTUAL ARTIFICIAL BEE COLONY ALGORITHM FOR MOLECULAR DOCKING  

作　　者：RUIXIN MA XIUJUAN XU LEI ZHAO REN CAO QIANG FANG 

机构地区：[1]School of Software, Dalian University of Technology Dalian 116620, P. R. China

出　　处：《International Journal of Biomathematics》2013年第6期17-27,共11页生物数学学报（英文版）

基　　金：Acknowledgments This work was supported by the Natural Science Foundation of China （No. 60803074）, and the Fundamental Research Filnds for the Central Universities （No. DUTIOJR06）.

摘　　要：Molecular docking method plays an important role on the quest of potential drug candidates, which has been proven to be a valuable tool for virtual screening. Molecular docking is commonly referred to as a parameter optimization problem. During the last decade, some optimization algorithms have been introduced, such as Lamarckian genetic algorithm （LGA） and SODOCK embedded in the AutoDock program. On the basis of the latest docking software AutoDock4.2, we present a novel docking program ABCDock, which incorporates mutual artificial bee colony （MutualABC） into AutoDock. Computer simulation results demonstrate that ABCDock takes precedence over AutoDock and SODOCK, in terms of convergence performance, accuracy, and the lowest energy, especially for highly flexible ligands. It is noteworthy that ARCDock yields a higher success rate. Also, in comparison with the other state-of-the-art docking methods, namely GOLD, DOCK and FlexX, ABCDock provides the smallest RMSD in 27 of 37 cases.

关 键 词：Artificial Bee Colony AUTODOCK molecular docking 

分 类 号：O224[理学—运筹学与控制论] Q615[理学—数学]