kinCSM-RTK: Machine Learning-Based Screening of Receptor Tyrosine Kinase Inhibitors in Drug Discovery

Abstract

Receptor tyrosine kinases (RTKs) are key regulators of cellular functions, such as differentiation, migration and proliferation. Dysregulated RTK activity contributes to various diseases, including neurological disorders and cancer, for which small molecule inhibitors are often used as therapeutic drugs to manage conditions involving constitutively active RTKs. Preclinical development of these inhibitors, unfortunately, often faces uncertainty, high costs, and time constraints, primarily due to the extensive in vitro and in vivo testing of numerous chemical compounds. To tackle the challenge of shortlisting potential drug candidates, we developed kinCSM-RTK, which incorporates two machine le..