Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**
Qing‐Xin Wang,
Jiao Cai,
Zi‐Jun Chen
et al.
Abstract:Kinases, a class of enzymes controlling various substrates phosphorylation, are pivotal in both physiological and pathological processes. Although their conserved ATP binding pockets pose challenges for achieving selectivity, this feature offers opportunities for drug repositioning of kinase inhibitors (KIs). This study presents a cost‐effective in silico prediction of KIs drug repositioning via analyzing cross‐docking results. We established the KIs database (278 unique KIs, 1834 bioactivity data points) and … Show more
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