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

ARCON, JUAN PABLO; MODENUTTI, CARLOS P; AVENDAÑO, DEMIAN; LOPEZ, ELIAS D; DEFELIPE, LUCAS A; AMBROSIO, FRANCESCA ALESSANDRA; TURJANSKI, ADRIAN G; FORLI, STEFANO; MARTI, MARCELO A

BIOINFORMATICS (OXFORD, ENGLAND)

OXFORD UNIV PRESS

Año: 2019

1367-4803

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