Living Reference Work Entry

Handbook of Computational Chemistry

pp 1-23

Date: Latest Version

Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics

  • Natalia SizochenkoAffiliated withDepartment of Chemistry, Jackson State University
  • , D. MajumdarAffiliated withDepartment of Chemistry, Jackson State University Email author 
  • , Szczepan RoszakAffiliated withAdvanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wroclaw University of Technology
  • , Jerzy LeszczynskiAffiliated withDepartment of Chemistry, Jackson State University Email author 


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.