Yujin Wu

The paper identifies TAAR1 agonists with antipsychotic-like effects through computational screening and experimental validation, showing improved potency and reduced side effects in a schizophrenia model.

This study systematically evaluates the effectiveness of random small perturbations in ligand optimization, finding 11.2% of analogs improved potency by ≥10-fold but often had worse pharmacokinetics.

The paper identifies docking artifacts in large library screens by rescoring top-ranked molecules with orthogonal methods, finding that 39 predicted cheaters failed experimental testing while 57% of plausible actives showed inhibition.