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Jain Manish Kumar on Muck Rack

Jain Manish Kumar

As seen in: Nature
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Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity - Nature

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By Tao Che, John D. McCorvy, James Phelan, Luan Carvalho Martins, Jeffrey F. DiBerto, Michael Robertson, William C. Wetsel, John Irwin Verified, Georgios Skiniotis, Brian K. Shoichet, Bryan Roth, Jain Manish Kumar
| Nature Verified
Abstract There is considerable interest in screening ultralarge chemical libraries for ligand discovery, both empirically and computationally1,2,3,4. 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 billion-molecule virtual library but is well suited to many aminergic G-protein-coupled receptors.
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