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Quantitative structure–activity relationship (QSAR) modeling plays a crucial role in chemoinformatics and chemical/biological data analysis. It offers a cost-effective and high-speed method for screening large chemical databases compared to traditional experimental approaches. Linear and multilinear regression models are commonly employed to determine regression coefficients, which reflect the predictive power of the descriptorsDescriptors used. Various conceptual density functional theory (CDFT)Conceptual Density Functional Theory (CDFT) and information theoryInformation theory (IT) (IT)-based descriptors have been used to develop the QSAR models. The descriptorsDescriptors are taken as independent variables, whereas, the analyzing property is a dependent variable to construct the regression models. The well-known CDFT and IT-based descriptors have been used to develop the QSPRQuantitative Structure-Property Relationship (QSPR) models for analyzing the lipophilic behavior (log KOW) and enthalpy of vaporization (∆vapHm) of polychlorobiphenylsPolychlorobiphenyl. Additionally, the QSAR method has been used in modeling the environmental toxicity of chemicals such as Tetrahymena pyriformis and Pimephales promelas. On the other hand, the IT parameters are highly proficient in describing various structural parameters and properties of chemical systems.

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In Silico QSPR Studies Based on CDFT and IT Descriptors

  • 章节

  • 发表日期：

    2025年

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  • Arpita Poddar,
  • Pratim Kumar Chattaraj

摘要

Quantitative structure–activity relationship (QSAR) modeling plays a crucial role in chemoinformatics and chemical/biological data analysis. It offers a cost-effective and high-speed method for screening large chemical databases compared to traditional experimental approaches. Linear and multilinear regression models are commonly employed to determine regression coefficients, which reflect the predictive power of the descriptorsDescriptors used. Various conceptual density functional theory (CDFT)Conceptual Density Functional Theory (CDFT) and information theoryInformation theory (IT) (IT)-based descriptors have been used to develop the QSAR models. The descriptorsDescriptors are taken as independent variables, whereas, the analyzing property is a dependent variable to construct the regression models. The well-known CDFT and IT-based descriptors have been used to develop the QSPRQuantitative Structure-Property Relationship (QSPR) models for analyzing the lipophilic behavior (log KOW) and enthalpy of vaporization (∆vapHm) of polychlorobiphenylsPolychlorobiphenyl. Additionally, the QSAR method has been used in modeling the environmental toxicity of chemicals such as Tetrahymena pyriformis and Pimephales promelas. On the other hand, the IT parameters are highly proficient in describing various structural parameters and properties of chemical systems.