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.