SpecOpt improves drug selectivity without redesigning molecules from scratch
SpecOpt helps researchers make existing drugs bind their intended protein more strongly than known off-targets, while keeping the molecules recognizably similar. It docks each compound against both target and off-target proteins, then gives an AI model the residue-level contact differences to guide structural edits. Across 915 compounds, the mean binding gap moved from -0.72 to +0.47 kcal/mol, and 84.8% improved, with mean Tanimoto similarity of 0.72.