QSAR and docking study: A review

Mohd Basheer, Somesh Kumar Saxena*, Shailesh Jain

SAM College of Pharmacy, SAM Global University, Raisen, Madhya Pradesh, India

Refer this article

Mohd Basheer, Somesh Kumar Saxena, Shailesh Jain, QSAR and docking study: A review. March-April 2025, V3 – I2, Pages - 01 – 05. Doi: https://doi.org/10.55522/ijti.v3i2.0107.

ABSTRACT

Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable(Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity of the chemicals. QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. Second QSAR models predict the activities of new chemicals. Related terms include quantitative structure–property relationships (QSPR) when a physico-chemical property or reactivity is modeled as response variable.

Keywords:

QSAR, Docking, QSPR, Drug Design, Molecular Descriptor, Biological activity.