Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica. Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model. Journal of Chemical Information and Computer Sciences, 62(2):240-257, 2022. [doi]

Abstract

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