Deep Docking platform developed to accelerate structure-based drug discovery

Dr. Cherkasov and his team just published a paper in ACS Central Science describing the development of a Deep Docking technology. This AI-based approach enables virtual screening (docking) of billions of molecular structures in a rapid, yet accurate fashion. Deep Docking provides up to 100-fold data reduction and 6000-fold data enrichment for candidate drug molecules. Among other applications, the developed AI-approach allowed rapid screening of 1.36 billion molecules against a critical drug target in COVID-19.

"Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery" has been accessed >1,500 times in the two weeks since its publication. 

This work has been supported by a Canadian Cancer Society Research Institute (CCSRI) Impact Grant. F.G. would like to thank the Ermenegildo Zegna Founder’s scholarship program for financial support.