CADD Software
Computer Aided Drug Design Tools
Techniques |
Design tools |
| Molecular modeling | PrimeX, MODELLER, I-TASSER, SWISS-MODEL, Rosetta |
| Molecular dynamics | Desmond, GROMACS, Amber |
| Structure-based drug design | Glide (Schrödinger), FlexX (BioSolveIT), Autodock |
| Ligand-based drug design | Phase (Schrödinger), LigandScout, PharmaGist |
| Chemoinformatics | OpenBabel, RDkit, Marvin (ChemAxon) |
| ADME Toxicity prediction | QikProp (Schrödinger), SwissADME |
| Molecular Visualization | Maestro (Schrödinger), BioSolveIT, LigandScout (Inte:Ligand), PyMol, VMD, Chimera |
| Structural SAR | LigandDesigner (Schrödinger), SeeSAR (BioSolveIT) |
| Databases in web servers | ZINC DB, ChEMBL DB, PubChem |
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