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.
Researchers built a virtual screening funnel that combined a Bayesian Ridge regressor trained on ChEMBL CDK4/6 inhibitor data with structure-based docking and molecular dynamics. The ML model using ECFP4 fingerprints achieved cross-validated R2 around 0.73 for CDK4 and 0.72 for CDK6 and was used to prioritize a 22,823-compound library down to three hits.
- Impact 30%
- 49
- Evidence 25%
- 95
- Scale 20%
- 35
- Confidence 15%
- 87
- Recency 10%
- 92
Updated Aug 31, 2026 · TRV-2026-0940
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