rankings / suite / TORS-500

TORS-500 — Torsion profiles of drug-like fragments

TORS-500 contains 500 molecular structures, referenced against DLPNO-CCSD(T)/CBS, released as r2025.4. It scores Torsion profile MAE (kcal/mol).

Reference generation: ORCA 6.1 DLPNO-CCSD(T)/CBS, relaxed scans 15° steps, NormalPNO

Provenance: Generated in-house; CC-BY-4.0 dev split