Brian K. Shoichet

Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens

Abstract Accurate prediction of ligand-bound protein complexes and ranking them by affinity are central problems in drug discovery. While deep learning co-folding methods can help address these challenges, their evaluation has been hampered by the difficulties in assessing indepe...

Structure based discovery of antipsychotic-like TAAR1 agonists

Abstract Schizophrenia is a severe mental illness whose current treatments primarily target dopamine and serotonin receptors. These drugs often cause side effects and vary in effectiveness across patients. The trace amine-associated receptor 1 (TAAR1), which modulates monoamine s...