一个用于自动化和集成AutoDock及其他相关虚拟筛选程序的实用脚本。

A utility script for automating and integrating AutoDock and other associated programs for virtual screening.

作者信息

Sharma Vikas, Pattanaik Kiran Kumar, Jayprakash Venkatesan, Basu Arijit, Mishra Nibha

机构信息

Department of Computer Science and Engineering, Birla Institute of Technology, Mesra, Ranchi, 835215, India.

出版信息

Bioinformation. 2009 Sep 6;4(2):84-6. doi: 10.6026/97320630004084.

DOI:10.6026/97320630004084

PMID:20198176

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2825580/

Abstract

UNLABELLED

AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting from grid map generation through ligand preparation and finally docking. Additional features from software like FILTER, OMEGA, ROCS and EON are also incorporated to create a complete virtual screening platform. The program completely reduced user intervention so that the program can be left unattended for longer period of time and there by improving the computational efficacy.

AVAILABILITY

The script is available upon request from the authors.

摘要

未标注

AutoDock是使用最广泛的对接程序之一，但在虚拟筛选方面未得到充分利用。为了克服在使用AutoDock进行虚拟筛选过程中出现的困难，特别是对于图形用户界面（GUI）用户，我们尝试从网格图生成到配体准备再到最终对接，实现整个对接过程的自动化。还整合了FILTER、OMEGA、ROCS和EON等软件的附加功能，以创建一个完整的虚拟筛选平台。该程序完全减少了用户干预，从而可以在较长时间内无人值守运行，进而提高了计算效率。