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KMID : 1132720070050010024
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Genomics & Informatics
2007 Volume.5 No. 1 p.24 ~ p.29
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Evaluation of Advanced Structure-Based Virtual Screening Methods for Computer-Aided Drug Discovery
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Lee Hui-Sun
Choi Ji-Won
Yoon Suk-Joon
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Abstract
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Computational virtual screening has become an essential platform of drug discovery for the efficient identification of
active candidates. Moleculardocking, a key technology of receptor-centric virtual screening, is commonly used to
predict the binding affinities of chemical compounds on target receptors. Despite the advancement and extensive
application of these methods, substantial improvement is still required to increase their accuracy and time-efficiency.
Here, we evaluate several advanced structure-based virtual screening approaches for elucidating the rank-order activity of chemical libraries, and the quantitative structureactivity relationship (QSAR). Our results show that the
ensemble-average free energy estimation, including implicit solvation energy terms, significantly improves the hit
enrichment of the virtual screening. We also demonstrate that the assignment of quantum mechanical-polarized
(QM-polarized) partial charges to docked ligands contributes to the reproduction of the crystal pose of ligands in the
docking and scoring procedure.
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KEYWORD
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virtual screening, docking and scoring, QSAR, drug discovery
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