M. Robertson

Bespoke library docking for 5-HT2A receptor agonists with anti-depressant activity

Nature September 28, 2022 Anat Levit Kaplan, Danielle N. Confair, Kuglae Kim et al.

There is considerable interest in screening ultralarge chemical libraries for ligand discovery, both empirically and computationally 1 – 4 . Efforts have focused on readily synthesizable molecules, inevitably leaving many chemotypes unexplored. Here we investigate structure-based docking of a bespoke virtual library of tetrahydropyridines—a scaffold that is poorly sampled by a general...