COMP 39 |
| In silico screening of drug candidates is a common attribute of the modern drug discovery process. In the never ending competition of empirical vs physics-based docking methodologies the latter gradually expand into the area of quantum-mechanical (QM) theory. The area of QM was only recently restricted to small molecule applications but with the advent of novel linear scaling methodologies QM became a powerful tool for modeling realistic protein-ligand complexes at the fraction of time necessary for conventional methods. QM methods eliminate the problem of charge dependence on conformation of ligands. Charge transfer and charge polarization, transition metal complexes, and structural variety of ligands, influencing the reliability of docking, find elegant solution at the QM level of theory. The involvement of more physics-based principles into docking apparently brings new problems to resolve, e.g. the previous models of protein-ligand interactions have to be carefully reconsidered in favor of more realistic ones. |
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Drug Discovery
1:00 PM-5:05 PM, Sunday, August 19, 2007 BCEC -- 161, Oral
Division of Computers in Chemistry |