Do Stereoisomers Cause Leakage? A Closer Look at the LIT-PCBA Audit

A recent paper claims an established virtual screening benchmark to be 'fundamentally compromised' due to 'egregious data leakage, rampant duplication, and pervasive analog redundancy', rendering it 'unfit for its intended purpose' and 'calling into question previous results based on its use'. The catch: the authors canonicalized to non-isomeric SMILES, effectively collapsing stereoisomers into…