AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.
basic_science · Level V
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- Record sourced from PubMed, PMID 30825370.
- Also identified by DOI 10.1093/bioinformatics/btz152 and PMC identifier 6761960.
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Abstract
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. 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 data are available at Bioinformatics online.
Medical subject headings
- Software