Aug 2026
Harnessing machine learning, docking and molecular dynamics for the virtual screening of compounds as CDK4/6 dual inhibitors.
It is elucidated that HY-18,623 achieves high-affinity binding through persistent hydrogen bonds with hinge residues Val96 (CDK4) and Val101 (CDK6) and Val101 (CDK6) as a promising lead candidate for further therapeutic development in oncology.
Yu-Xin Wang, Lin-Xia Fang, Quan-Fang Liu et al.
· Molecular diversity · 0 citations