Brendan W. Hall

On 489 evaluable new Mac1 complexes, AlphaFold3, Chai-1 and Boltz-2 placed over half of ligands within 2 Å, but on docking hit-lists AF3 and Boltz-2 added little over docking.

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.

The paper tests if molecules from ultra-large libraries are more selective than those from bio-like libraries, finding similar off-target activity despite differences in chemical novelty.

The paper develops a database of docking results and experimental data to improve benchmarking and chemical space exploration.