Computer Aided Drug Design

Computer Aided Drug Design Tools

Computer Aided Drug Design
Computer Aided Drug Design

 

Techniques

Design tools

Molecular modeling MODELLER, I-TASSER, SWISS-MODEL, Rosetta
Molecular dynamics GROMACS, Amber
Structure-based drug design Glide (Schrödinger), DOCK, Autodock, rDock, Patchdock, FiberDock, PepCrawler, PinaColada
Ligand-based drug design Phase (Schrödinger), LigandScout, PharmaGist
Chemoinformatics OpenBabel, RDkit, Marvin (ChemAxon)
ADME Toxicity prediction QikProp (Schrödinger), SwissADME
Molecular Visualization Maestro (Schrödinger), PyMol, VMD, Chimera
Databases in web servers ZINC DB, ChEMBL DB
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