A Novel Machine Learning Approach Uncovers New and Distinctive Inhibitors for Cyclin-Dependent Kinase 9
Mariana Aßmann, Matthias Bal, Michael Craig, Jarryl M. D’Oyley, Lawrence Phillips, Hagen Triendl, Paul A. Bates, Usman Bashir, Parminder Ruprah, Noor Shaker, Vid Stojevic
This study introduces a machine learning method that discovers new CDK9 inhibitors with high binding affinity and synthetic feasibility, achieving a 10% hit rate in biochemical assays.
bioRxiv · Mar 18, 2020 · PreprintBioinformatics