- Analyze and prepare 3D structures (e.g., PDB, X-ray structure, homology model) for SBD
- Automatically build neighboring molecules based on crystal packing and analyze their interactions
- Predict residue ionization states at chosen pH
- Identify and study putative ligand binding sites
- Prepare ligands with extensive set of characteristics and calculate 3D coordinates
- Generate ligand conformations
- Filter ligands based on drug-likeness, molecular properties, or to remove undesirable groups or features
