Ahenk Zeynep Sayin

Dividing Cmax by lowest in vitro toxicity potency separates drugs by liver-injury (DILI) risk, AUC up to 96%; PBK-predicted Cmax without clinical data reaches 91%.

The paper introduces DiPPI, a curated dataset of drug-like molecules in protein-protein interfaces, along with a website for drug repurposing studies, containing 55,135 interface-drug interactions.

The paper identifies FDA-approved drugs that may bind to structurally similar protein-protein interfaces in the Ras/Raf/MEK/ERK pathway, increasing structural coverage from 21% to 92% using PRISM.