QSAR in Pharmaceutical Chemistry

The quantitative models of structure-activity relationship (QSAR models) measure the square regression or the classification models used in the chemical and biological sciences and engineering. Like the alternative regression models, the QSAR regression models relate a collection of "predictor" variables (X) with the efficiency of the response variable (Y), while the QSAR classification models relate the predictor variables with a price categorical of the response variable. In QSAR modeling, predictors contain physicochemical properties or theoretical molecular descriptors of chemical substances; the QSAR response variable may be a biological activity of the chemical products. The initial QSAR models summarize a putative relationship between chemical structures and biological activity in a large amount of chemical product data. Second, QSAR models predict the activities of recent chemical products.

  • QSAR methods: Statistical analysis and physicochemical properties

  • Data mining and knowledge discovery

  • Toxicogenomics / Molecular mechanisms

  • Transduction mechanisms and hormonal modulation at the cellular level

  • Predicting environmental toxicity

  • Regulatory Use, Parameters, and Validation of QSAR Models

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