Virtual screening is a widely used computational technique in drug discovery process. It is used to search libraries of small molecules in order to identify the compounds that are most likely to bind the drug target (usually a protein or DNA). It involves running molecular docking calculations on a defined macromolecule against library of small molecules. Autodock Vina is one of the most widely used opensource molecular docking program. Here we present the recent improvements in scoring function and performance of Vina. In particular, the incoprporation of polaraizable scoring function, parallel implementation and availability of the software on cloud based platforms are discussed.

Recent advances in Autodock Vina molecular docking software

253rd National Meeting (2017)

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