A strategic solution to optimize molecular docking simulations using Fully-Flexible Receptor models
作者：
Highlights：
• We optimize the molecular docking simulations of Fully-Flexible Receptor models.
• We develop a heuristic method to cluster the snapshots from a molecular dynamic simulation.
• We create Reduced Fully-Flexible Receptor models keeping the quality of their original models.
• We select a set of representative binding poses from docking results.
• We show a case of study of the Mycobacterium tuberculosis with two inhibitors.
摘要
•We optimize the molecular docking simulations of Fully-Flexible Receptor models.•We develop a heuristic method to cluster the snapshots from a molecular dynamic simulation.•We create Reduced Fully-Flexible Receptor models keeping the quality of their original models.•We select a set of representative binding poses from docking results.•We show a case of study of the Mycobacterium tuberculosis with two inhibitors.
论文关键词：Molecular docking,Fully-Flexible Receptor model,Reduced Fully-Flexible Receptor model,Clustering of docking poses,FFR,Fully-Flexible Receptor,MD,molecular dynamic,P-SaMI,Self-adaptive Multiple Instances Pattern,RDD,Rational Drug Design,RFFR,Reduced Fully-Flexible Receptor
论文评审过程：Available online 9 June 2014.
论文官网地址：https://doi.org/10.1016/j.eswa.2014.05.038
