Initial and final configurations for the ligand FEP+ and protein residue mutation FEP+ simulations from Nature Communications publication (add DOI link).

Most compounds were profiled using Schrödinger Release 2019-3: Maestro, Schrödinger, LLC, New York, NY, 2025. Compound 10 was profiled using Schrödinger Release 2019-4: Maestro, Schrödinger, LLC, New York, NY, 2025. Compounds 12 and 14 were profiled using Schrödinger Release 2020-1: Maestro, Schrödinger, LLC, New York, NY, 2025.