De-novo generation of novel phenotypically active molecules for Chagas disease from biological signatures using AI-driven generative chemistry
M. Pikusa, O. Rene, S. Williams, Y.-L. Chen, E. Martin, W. J. Godinez, S. P. S. Rao, A. W. Guiguemde, F. Nigsch
This paper uses AI-driven generative chemistry to design a novel molecule active against Chagas disease parasites, validated experimentally.
bioRxiv · Dec 10, 2021 · PreprintPharmacology & Toxicology