Assisting SARS-CoV-2 computational drug discovery efforts with artificial intelligence (AI) and AI-accelerated quantum mechanics

This proposal is submitted to support urgent COVID-19 research activity by the consortium of academic labs. It addresses the challenge of antiviral therapeutics discovery for SARS-CoV-2 by applying artificial intelligence (AI)-accelerated computational approaches that dramatically improve the accuracy of traditional force field-based methods. High-quality datasets of molecules for virtual screening will be released immediately for public use. This project will also attempt to develop a novel computational drug design platform that is based on an innovative application of AI approaches to the task of high throughput virtual screening (VS) for optimized specificity and selectivity.