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Welcome to the Interactive Torsion Profile Prediction Tool

Statistical Torsion Profiles (STP) are predicted by Graph Convolutional Neural Network (GCNN) trained on structures from Crystallography Open Database (COD). GCNN-STP model captures torsional preferences over a wide range of torsion rotor chemotypes and correctly predicts a variety of effects from the vicinal atoms and moieties.

Move your mouse over a rotatable bond. Corresponding torsion will be highlighted. Click and drag up/down to rotate trosion. Current value of -Log(probability) will be shown as a red dot on a profile in the left top corner