Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics
Quantum chemical and molecular mechanics-generated structure and reactivity parameters comprise a part of chemoinformatics, where such parameters are stored and properly indexed for search-information of a related molecule or a set of molecular systems. The present review makes a general survey of the various computable quantum chemical parameters for molecules. These could be used for quantitative structure activity relation (QSAR) modeling. The applicability of various quantum chemical techniques for such property (QSAR parameters) is also discussed and density functional theory (DFT)-related techniques have been advocated to be quite useful for such purposes. Molecular mechanics methods, although mostly useful for less time consuming structure calculations and important in higher level molecular dynamics and Monte-Carlo simulations, are sometimes useful to generate structure-related descriptors for QSAR analysis. A brief discussion in this connection with molecular mechanics-related QSAR modeling is included to show the use of such descriptors.
KeywordsDensity Functional theoryDensity Functional Theory Partial Little Square Molecular Electrostatic potentialMolecular Electrostatic Potential Quantitative Structure Activity Relation Quantitative Structure Activity Relation Model
The authors acknowledge the support of NSF CREST (No.: HRD-0833178) grant. One of the authors (S.R.) acknowledges the financial support by a statutory activity subsidy from Polish Ministry of Science and Technology of Higher Education for the Faculty of Chemistry of Wroclaw University of Science and Technology and NCN grant no UMO-2013/09/B/ST4/00097.
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