Dockomatic - automated ligand creation and docking.

ABSTRACT:

Background

The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI) application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions.

Results

DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including

SUBMITTER: Bullock CW 

PROVIDER: S-EPMC2991342 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature