Standalone software is hosted at GitHub. Available standalone software: Analysis of aromatic interactions in protein-ligand complexes. Calculation of the optimal box size for ligand docking. Protein-ligand complex (dis)similarity measure based on intermolecular contacts. Classification of drug binding sites with Deep Learning. Ligand binding site prediction and virtual screening. Prediction of protein binding sites and residues. Ultra-fast ligand docking with a hybrid force field. Sequence order-independent ligand binding site alignment. Extraction of molecular fragments from compound libraries. Ranking of dimer models with machine learning. Virtual synthesis of molecules from fragments with graph-based techniques. Prediction of the toxicity and synthetic accessibility of small organic molecules. Optimization of synthetic protein sequences to stabilize the respective structures.
