Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery.

ABSTRACT: Drug discovery is a rigorous process that requires billion dollars of investments and decades of research to bring a molecule "from bench to a bedside". While virtual docking can significantly accelerate the process of drug discovery, it ultimately lags the current rate of expansion of chemical databases that already exceed billions of molecular records. This recent surge of small molecules availability presents great drug discovery opportunities, but also demands much faster screening protocols. In order to address this challenge, we herein introduce Deep Docking (DD), a novel deep learning platform that is suitable for docking billions of molecular structures in a rapid, yet accurate fashion. The DD approach utilizes quantitative structure-activity relationship (QSAR) deep

SUBMITTER: Gentile F 

PROVIDER: S-EPMC7318080 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature