Nanoscale Direct-to-Biology Optimization of Cdk2 Inhibitors.

James L Douthwaite¹, Damian J Houde², Eneida Pardo², Mark Moran², Jason Baird², Sophia R Meyer¹, Babak Mahjour¹, Qiyuan Zhao¹, Jay F Larrow², Yu-Pu Juang¹, Michael J Holliday², Calvin Han², Brian Kelley², David Dunstan², Katelyn Billings², Mary M Mader², Alexander M Taylor², Jonathan Z Sexton^1,3, Alessandro A Boezio², Tim Cernak¹

¹Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109, United States.

²Relay Therapeutics, 60 Hampshire Street, Cambridge, Massachusetts 02139, United States.

³Department of Internal Medicine, Gastroenterology and Hepatology, Michigan Medicine at the University of Michigan, Ann Arbor, Michigan 48109, United States.

PubMed DOI

Abstract

Modern hit-to-lead optimization winnows down vast chemical spaces of virtual compounds into a selection of potent and selective compounds that can be further profiled with in vitro assays. Today, miniaturized chemical synthesis can be performed in high-throughput, shifting the bottleneck to compound purification. Direct-to-biology (D2B) approaches seek to overcome this hurdle by omitting the purif…

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