Predicting Activity Cliffs for Autonomous Medicinal Chemistry (opens in new tab)

Activity cliff prediction - identifying positions where small structural changes cause large potency shifts - has been a persistent challenge in computational medicinal chemistry. This work focuses on a parsimonious definition: which small modifications, at which positions, confer the highest probability of an outcome change. Position-level sensitivity is calculated using 25 million matched molecular pairs from 50 ChEMBL targets across six pro...