QSAR

Quantitative Structure-Activity Relationship (QSAR) is a computerized empirical method that

performs empirical analysis on the changes in the chemical structure properties correlated to the
variations in biological activities of compound (Pathan et al., 2016). QSAR models quantify biological
activities of the compounds as functions of the magnitudes of their certain physico-chemical
properties. The QSAR models relate different biological activities, i.e. binding affinities of ligand, rate
constants and inhibition constants with respect to chemical descriptors, i.e. lipophilicity, polarizability,
electronic and steric properties for Hansch analysis, or with other structural features for Free-Wilson
analysis (Verma et al., 2010).
The critical step for model generation in QSAR is the assigning vector of numbers for the
changes in the molecular structure of the molecules (Davis, 2017). Descriptors varies depending on
the dimensionality of the model. Count descriptors such as molecular weight, counts of atoms and
bonds, and counts of rings are descriptors for zero- (0D) and one-dimensional (1D) analysis.
Topological descriptors such as Weiner index (W), Balaban index (J), Connectivity indices, Xu index
(Xu), First Zagreb index (ZM 1) and Second Zagreb index (ZM 1) are descriptors for two-dimensional
(2D) analysis. Three-dimensional (3D) QSAR uses descriptors based on shape and conformation of
the molecule (Peter et al., 2018). These descriptors can be alignment-dependent methods, i.e.
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices
Analysis (CoMSIA), or alignment-independent, i.e. Comparative Molecular Moment Analysis
(CoMMA), and Comparative Spectral Analysis (CoSA).
Reference:
Davis, A. M. (2017). Quantitative Structure–Activity Relationships. Comprehensive Medicinal
Chemistry III, 379–392. doi:10.1016/b978-0-12-409547-2.12348-0 
Pathan, S., Ali, S.M., & Shrivastava, M. (2016). Quantitative structure activity relationship and drug
design: a review. International Journal of Research in Biosciences, 5(4), 1-5.
Verma, J., Khedkar, V., & Coutinho, E. (2010). 3D-QSAR in Drug Design - A Review. Current Topics
in Medicinal Chemistry, 10(1), 95–115. doi:10.2174/156802610790232260
Peter, S. C., Dhanja, J. K., Malik, V., Radhakrishnan, N., Jayakanthan, M., & Sundar, D.
(2018). Quantitative Structure-Activity Relationship (QSAR): Modeling Approaches to
Biological Applications. Reference Module in Life Sciences. doi:10.1016/b978-0-12-809633-
8.20197-0