Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors.
Vincent ZoeteOlivier MichielinMartin KarplusPublished in: J. Comput. Aided Mol. Des. (2003)
Keyphrases
- hiv protease
- coarse grained
- protein protein interactions
- hiv pr
- fine grained
- free energy
- sequence analysis
- human immunodeficiency virus
- protein protein
- drug design
- linear support vector machines
- drug resistance
- optimal solution
- encoding schemes
- high throughput
- computational methods
- network analysis
- systems biology
- protein structure
- virtual screening
- higher order