aceHarnessing machine learning, docking and molecular dynamics for the virtual screening of compounds as CDK4/6 dual inhibitors
Cyclin-dependent kinases 4 and 6 (CDK4/6) are pivotal regulators of the G1-to-S phase transition, and their dysregulation is a hallmark of numerous malignancies. Despite the clinical success of existing CDK4/6 inhibitors, there remains a persistent need for chemically diverse scaffolds with potent dual-target affinity. In this study, we developed and implemented a virtual screening workflow that synergistically integrates ligand-based machine learning with structure-based molecular docking. By benchmarking multi…
An integrated ligand-based machine learning and structure-based docking funnel screened 22,823 compounds and identified HY-18,623 as a potent dual CDK4/6 inhibitor with low-nanomolar IC50s.
Evidence
- Peer-reviewedMolecular Diversity2026-08-29
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Truvace Impact Record TRV-2026-0940, v1: “Harnessing machine learning, docking and molecular dynamics for the virtual screening of compounds as CDK4/6 dual inhibitors.” Truvace, 2026-08-31. /record/TRV-2026-0940 (accessed at citation time). sha256 b7ce1334eb3c49ec…
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