In-silico modules

Two types of in-silico models are available: QSAR models specify assessment group memberships for active substances, as numbers in the interval [0,1]. This allows both crisp (0 or 1) and probabilistic memberships. Molecular docking models specify binding energies and thresholds which can be used to convert binding energies to assessment group memberships for active substances.

• Molecular docking models
• QSAR membership models