Health AI Central
Peer-Reviewed Publication
J Am Chem Soc2026;148(34):36594-36609.September 2, 2026Journal Article

Enhanced Sampling and Ligandability Assessment to Expand the Repertoire of Potentially Druggable Cryptic Pockets.

Neha Vithani1, She Zhang1, Judith Günther2, Hans Purkey3, J David Lawson4, Anthony Nicholls1, A Geoffrey Skillman1, David N LeBard1
1OpenEye, Cadence Molecular Sciences , Santa Fe, New Mexico87508, United States.
2Bayer AG, Drug Discovery Sciences, Berlin13353, Germany.
3Genentech, Inc., South San Francisco, California94080, United States.
4Khartis Therapeutics, Inc. San Diego, California92121, United States.
PubMed DOI

Abstract

Certain proteins known to be involved in life-threatening diseases have remained challenging therapeutic targets for decades, simply because a suitable binding pocket for a potent molecular inhibitor could not be identified in their ground-state apo structures. In the past decade, the discovery of cryptic pockets in challenging targets like KRAS and Werner helicase has proven to be a major turning…

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