Protein kinases have become the second most important group of drug targets after GPCRs. They are also major targets for oncology. A cell’s life is heavily regulated by protein phosphorylation, while abnormal phosphorylation is a cause or consequence of disease. Several orally active protein kinase inhibitors were approved for clinical use, contributing to a growing interest in their development.

Protein kinases regulate cell differentiation, metabolism, and apoptosis. Various diseases can be accelerated by the dysregulation of these protein kinases, such as Abl, BTK, CDK9, and DAPK1. As a result, protein kinase has been studied extensively as a target for many diseases.

The mechanism of action of many kinase inhibitors is difficult to understand. Although most kinase inhibitors have been developed against specific kinases, many of them are promiscuous, inhibiting multiple kinases in key signalling pathways simultaneously. Characterising kinase drug selectivity is essential for understanding cellular mechanisms that produce drug responses.

The development of ML & DL models towards innovative pharmacological strategies has a significant impact on modern medicine, guiding new therapeutic interventions and leading to more effective drug-discovery research.