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Peer-Reviewed Publication
J Chem Inf Model2023;63(16):5120-5132.August 28, 2023Journal Article

Building Block-Based Binding Predictions for DNA-Encoded Libraries.

Chris Zhang1, Mary Pitman2, Anjali Dixit2, Sumudu Leelananda3, Henri Palacci3, Meghan Lawler3, Svetlana Belyanskaya3, LaShadric Grady3, Joe Franklin3, Nicolas Tilmans3, David L Mobley1,2
1Department of Chemistry, University of California, Irvine, 1120 Natural Sciences II, Irvine, California 92697, United States.
2Department of Pharmaceutical Sciences, University of California, Irvine, 856 Health Sciences Road, Irvine, California 92697, United States.
3Anagenex, 20 Maguire Road Suite 302, Lexington, Massachusetts 02421, United States.
PubMed PMC DOI PDF

Abstract

DNA-encoded libraries (DELs) provide the means to make and screen millions of diverse compounds against a target of interest in a single experiment. However, despite producing large volumes of binding data at a relatively low cost, the DEL selection process is susceptible to noise, necessitating computational follow-up to increase signal-to-noise ratios. In this work, we present a set of informati…

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