Generative Molecular Design and Experimental Validation of Selective Histamine H1 Inhibitors
K. S. McLoughlin, D. Shi, J. E. Mast, J. Bucci, J. P. Williams, W. D. Jones, D. Miyao, L. Nam, H. L. Osswald, L. Zegelman, J. E. Allen, B. J. Bennion, A. K. Paulson, R. Abagyan, M. S. Head, J. M. Brase
The paper develops a generative molecular design platform, ATOM-GMD, to create selective histamine H1 inhibitors, which are validated experimentally with six compounds showing high potency and selectivity.
bioRxiv · Feb 14, 2023 · PreprintPharmacology & Toxicology