AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.

ABSTRACT:

Summary

The performance of docking calculations can be improved by tuning parameters for the system of interest, e.g. biasing the results towards the formation of relevant protein-ligand interactions, such as known ligand pharmacophore or interaction sites derived from cosolvent molecular dynamics. AutoDock Bias is a straightforward and easy to use script-based method that allows the introduction of different types of user-defined biases for fine-tuning AutoDock4 docking calculations.

Availability and implementation

AutoDock Bias is distributed with MGLTools (since version 1.5.7), and freely available on the web at http://ccsb.scripps.edu/mgltools/ or http://autodockbias.wordpress.com.

Supplementary information

Supplementary data are available at Bioinformatics online

SUBMITTER: Arcon JP 

PROVIDER: S-EPMC6761960 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature