MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters.

ABSTRACT:

Background

Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters. There are a number of software tools that perform virtual screening using AutoDock4 but they require access to dedicated Linux computer clusters. Also no software is available for performing virtual screening with Vina using computer clusters. In this paper we present MOLA, an easy-to-use graphical user interface tool that automates parallel virtual screening using AutoDock4 and/or Vina in bootable non-dedicated computer clusters.

Implementation

MOLA automates several tasks including: ligand preparation, parallel AutoDock4/Vina jobs distribution and re

SUBMITTER: Abreu RM 

PROVIDER: S-EPMC2987878 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature