BiophysicsbioRxiv
Navigating Chemical Space By Interfacing Generative Artificial Intelligence and Molecular Docking
Z. Xu, O. R. Wauchope, A. T. Frank
The paper designs a framework combining generative AI and molecular docking to create target-specific chemical libraries, identifying potential drug repurposing candidates for SARS-CoV-2 Mpro.
DOI 10.1021/acs.jcim.1c00746