Contact-Network Phenotyping of the CDK Family Reveals Selective Distal C-Lobe Contact Redistribution by Modern CDK5 Inhibitors and a Quantitative Selectivity Landscape against CDK2 and CDK1.

Abstract excerpt

Selective inhibition of CDK5 over CDK1, CDK2, CDK4, and CDK6 remains a central medicinal-chemistry challenge because pocket-centric methods capture local similarity but not full-domain structural phenotypes. Here we introduce kinase-aware contact-network phenotyping, a calculation-light approach that combines systematic Cα contact-map comparison with automated kinase topology annotation across 30 curated CDK...

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