DockingApp RF: A State-of-the-Art Novel Scoring Function for Molecular Docking in a User-Friendly Interface to AutoDock Vina.

ABSTRACT: Bringing a new drug to the market is expensive and time-consuming. To cut the costs and time, computer-aided drug design (CADD) approaches have been increasingly included in the drug discovery pipeline. However, despite traditional docking tools show a good conformational space sampling ability, they are still unable to produce accurate binding affinity predictions. This work presents a novel scoring function for molecular docking seamlessly integrated into DockingApp, a user-friendly graphical interface for AutoDock Vina. The proposed function is based on a random forest model and a selection of specific features to overcome the existing limits of Vina's original scoring mechanism. A novel version of DockingApp, named DockingApp RF, has been developed to host the proposed scoring function

SUBMITTER: Macari G 

PROVIDER: S-EPMC7765429 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature