2022年5月31日 · Quantitative structure-property relationships (QSPRs) are generally represented as mathematical model which are developed by correlating the physicochemical properties/biological activity of compounds to their chemical structures.

2012年1月17日 · Thermal Conductivity Estimation of Diverse Liquid Aliphatic Oxygen-Containing Organic Compounds Using the Quantitative Structure–Property Relationship Method. ACS Omega 2020 , 5 (15) , 8534-8542.

Quantitative Structure–Activity Relationships (QSARs) and Quantitative Structure–Property Relationships (QSPRs) are scientific fields in which the use of chemometric methods is of outstanding importance.

2025年1月15日 · On this basis, QSAR or Quantitative Structure-Property Relationship (QSPR) is an extension of SAR, which uses molecular descriptors and mathematical models to quantitatively describe the relationship between chemical structure and biological activity [7, 8].

2024年1月24日 · Quantitative structure–property relationships (QSPRs) correlating a chemical property of interest with variables describing chemical structure or molecule-level interactions.

2022年7月26日 · Molecular similarity (also called chemical similarity or chemical structure similarity) is a fundamental concept in cheminformatics, playing an important role in computational methods for predicting properties of chemical compounds as well as designing chemicals with desired properties.

2022年9月26日 · In this work, a generalized quantitative structure–property relationship (QSPR) model is developed for predicting k p by using norm index (NI)-based descriptors, which is the so-called k p (T, NI)-QSPR model.

2019年3月9日 · Quantitative structure-property relationship (QSPR) models provide a way to predict those properties even before a compound has been synthesized simply by knowing what its structure would be.

2016年1月1日 · QSPR/QSAR models should be associated with appropriate measures of goodness of fit, robustness, and predictively, according with the guidelines proposed by the Organisation for Economic Co-operation and Development (OECD).

2023年6月1日 · Inspired by the emerging data-driven polymer informatics, we developed a framework for quantitative structure–property relationships (QSPR) related to thermal stability (i.e., thermal decomposition temperature (Td)) of PIs.