SEP 4, 2026 · JOURNAL ARTICLE
Structure-based discovery of coumarin-derived HDAC2 inhibitor through integrated computational bioassays, steered molecular dynamics, network analysis and SAR
Main Group Chemistry
Structure-based computational discovery of a novel HDAC2 inhibitor with predicted superior binding and activity; lacks experimental validation in cells or organisms, representing early-stage hypothesis-generating work.
Reported
Initial compound pool2555
After Lipinski filtering1879
Novel derivatives designed46