Drug design water molecules

Water is the single most common molecule in the human body. Indeed, the human body is 73-76% water. Although it is the most ubiquitous molecule, it is the molecule that is most conspicuously ignored during drug design. Water is a powerful molecular... 

Figure 8.5 Macromolecular targets for drug design. The mammalian ceU contains numerous macromolecules including lipids, enzymatic proteins, non-enzymatic proteins, carbohydrates, nucleic acids, other heterocycles, and water. All of these molecules present important opportunities for drug design.

Some heuristic rules frequently used in structure-based drug design. The positions of bound water molecules are key indicators for lead modification sites. 

Poomima, C. S. and Dean, P. M. (1995) Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions. J. Comput. Aided Mol. Des. 9, 500-512. 

Poornima CS, Dean PM. Hydration in drug design. 3. Conserved water molecules at the hgand-binding sites of homologous proteins. J Comput Aided Mol Des 1995 9 521-531. 

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