Prediction tools

Predict ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties from SMILES strings using machine learning models trained on Therapeutics Data Commons datasets.

Predict protein secondary structure using the classic Chou-Fasman algorithm based on amino acid propensities

Predict protein stability based on physicochemical properties, hydrophobicity, charge distribution, and secondary structure propensities

Screen compounds for structural toxicity alerts using PAINS, Brenk filters, and custom toxicity patterns