Molecular modeling of hydration in drug design.
The accurate prediction of the binding mode and affinity of a drug molecule to its putative receptor is crucial for successful drug design and optimization. Modeling the role of the aqueous solvent in ligand-protein interactions is one of the key components. Three main computational techniques have been developed to model hydration: free energy methods, ligand-protein docking and scoring, and the explicit inclusion of tightly bound water molecules in modeling. This review provides a summary of the most recent developments in these approaches used for the molecular modeling of hydration effects in the context of computational structure-based drug design methods.
Mancera
Ricardo L
RL
Western Australian Biomedical Research Institute, School of Pharmacy, Curtin University of Technology, GPO Box U1987, Perth, WA 6845, Australia. R.Mancera@curtin.edu.au
D001665:Binding Sites; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D013678:Technology, Pharmaceutical / Q000379:methods*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins; D014867:Water