Abstract
The last five years have seen a renaissance of semiempirical quantum mechanical (SQM) methods in the field of virtual drug design, largely due to the increased accuracy of so-called enhanced SQM approaches. These methods make use of additional terms for treating dispersion (D) and hydrogen bond (H) interactions with an accuracy comparable to dispersion-corrected density functional theory (DFT-D). DFT-D in turn was shown to provide an accuracy comparable to the most sophisticated QM approaches when it comes to non-covalent intermolecular forces, which usually dominate the protein/ligand interactions that are central to virtual drug design. Enhanced SQM methods thus offer a very promising way to improve upon the current state of the art in the field of virtual drug design.
Keywords: Biomolecular interactions, Computational chemistry, Dispersion interactions, Enhanced semiempirical QM methods, Virtual drug design.
Current Medicinal Chemistry
Title:Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design
Volume: 23 Issue: 20
Author(s): Nusret Duygu Yilmazer and Martin Korth
Affiliation:
Keywords: Biomolecular interactions, Computational chemistry, Dispersion interactions, Enhanced semiempirical QM methods, Virtual drug design.
Abstract: The last five years have seen a renaissance of semiempirical quantum mechanical (SQM) methods in the field of virtual drug design, largely due to the increased accuracy of so-called enhanced SQM approaches. These methods make use of additional terms for treating dispersion (D) and hydrogen bond (H) interactions with an accuracy comparable to dispersion-corrected density functional theory (DFT-D). DFT-D in turn was shown to provide an accuracy comparable to the most sophisticated QM approaches when it comes to non-covalent intermolecular forces, which usually dominate the protein/ligand interactions that are central to virtual drug design. Enhanced SQM methods thus offer a very promising way to improve upon the current state of the art in the field of virtual drug design.
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Cite this article as:
Yilmazer Duygu Nusret and Korth Martin, Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design, Current Medicinal Chemistry 2016; 23 (20) . https://dx.doi.org/10.2174/0929867323666160517120005
DOI https://dx.doi.org/10.2174/0929867323666160517120005 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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