QSAR in Pharmaceutical Chemistry

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Quantitative structure–activity relationship models (QSAR models) square measure regression or classification models employed in the chemical and biological sciences and engineering. Like alternative regression models, QSAR regression models relate a collection of "predictor" variables (X) to the efficiency of the response variable (Y), whereas classification QSAR models relate the predictor variables to a categorical price of the response variable. In QSAR modelling, the predictors contains physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable may be a biological activity of the chemicals. QSAR models initial summarize a supposed relationship between chemical structures and biological activity in an exceedingly data-set of chemicals. Second, QSAR models predict the activities of recent chemicals.

Related terms embody quantitative structure–property relationships (QSPR) once a property is modelled because the response variable. As associate degree example, biological activity may be expressed quantitatively because the concentration of a substance needed to relinquish an explicit biological response. in addition, once chemical science properties or structures square measure expressed by numbers, one will notice a mathematical relationship, or quantitative structure-activity relationship, between the 2. The mathematical expression, if fastidiously valid will then be wont to predict the modelled response of alternative chemical structures.

A QSAR has the shape of a mathematical model:

Activity = f(physiochemical properties and/or structural properties) + error

The error includes model error (bias) and data-based variability, that is, the variability in observations even on an accurate model.

  • QSAR methods: Statistical analysis and physicochemical properties
  • Data mining and knowledge discovery
  • Toxicogenomics / Molecular mechanisms
  • Transduction mechanisms and hormonal modulation at cellular level
  • Predicting environmental toxicity
  • Regulatory Use,Parameters and Validation of QSAR Models

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