Machine learning on DNA-encoded libraries: A new paradigm for hit-finding

no code implementations • 31 Jan 2020 • Kevin McCloskey, Eric A. Sigel, Steven Kearnes, Ling Xue, Xia Tian, Dennis Moccia, Diana Gikunju, Sana Bazzaz, Betty Chan, Matthew A. Clark, John W. Cuozzo, Marie-Aude Guié, John P. Guilinger, Christelle Huguet, Christopher D. Hupp, Anthony D. Keefe, Christopher J. Mulhern, Ying Zhang, Patrick Riley

We demonstrate a new approach applying machine learning to DEL selection data by identifying active molecules from a large commercial collection and a virtual library of easily synthesizable compounds.

BIG-bench Machine Learning