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Keywords:

  • mathematical chemodescriptor;
  • biodescriptor;
  • hierarchical QSAR;
  • differential QSAR;
  • chirality descriptor

Abstract

This article briefly reviews the theoretical basis, calculation, and applications of mathematical chemodescriptors as well as biodescriptors derived using the techniques of discrete mathematics, in particular chemical graph theory and information theory. The utility of easily calculable mathematical chemodescriptors for the in silico screening of chemical databases in drug discovery and predictive toxicology is discussed. The use of multiple mathematical approaches derived from graph theory in the characterization of chirality is reviewed along with applications of chirality indices to molecules with multiple chiral centers. The utility of diverse sets of mathematical molecular descriptors in differential QSAR of ligands tested using targets from wild-type and resistant organisms is shown. Previous results show that a two-tier pharmacophore-cum-mathematical descriptor approach may augment efficient in silico screening of chemical libraries for drug design. Finally, the formulation of proteomics-based biodescriptors and the use of a combined chemobiodescriptor approach for the assessment of bioactivity of chemicals is reviewed. Drug Dev Res 72: 225–233, 2011. © 2010 Wiley-Liss, Inc.