Martin, Eric, Born, Jannis, Shoshan, Yoel, Huynh, Tien, Cornell, Wendy D. and Manica, Matteo (2022) On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction. Journal of chemical information and modeling, 62 (18). pp. 4295-4299. ISSN 1549-960X

Abstract

Recent work showed that active site rather than full-protein-sequence information improves predictive performance in kinase-ligand binding affinity prediction. To refine the notion of an "active site", we here propose and compare multiple definitions. We report significant evidence that our novel definition is superior to previous definitions and better models of ATP-noncompetitive inhibitors. Moreover, we leverage the discontiguity of the active site sequence to motivate novel protein-sequence augmentation strategies and find that combining them further improves performance.

Item Type:	Article
Keywords:	Adenosine Triphosphate Amino Acid Sequence Binding Sites Ligands Protein Binding
Date Deposited:	15 Nov 2022 00:45
Last Modified:	15 Nov 2022 00:45
URI:	https://oak.novartis.com/id/eprint/47823