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International Journal of Quantitative Structure-Property Relationships, 2020
Predictive modeling of the properties of polymers and polymeric materials is getting more attention, while it is still very complicated due to complexity of these materials. In this review, we discuss main applications of quantitative structure-property/activity relationships (QSPR/QSAR) methods for polymers published recently.
Bakhtiyor Rasulev +1 more
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Predictive modeling of the properties of polymers and polymeric materials is getting more attention, while it is still very complicated due to complexity of these materials. In this review, we discuss main applications of quantitative structure-property/activity relationships (QSPR/QSAR) methods for polymers published recently.
Bakhtiyor Rasulev +1 more
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Journal of Chemical Information and Computer Sciences, 2001
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529.
Alan R. Katritzky +3 more
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A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529.
Alan R. Katritzky +3 more
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Predicting aqueous solubility by QSPR modeling
Journal of Molecular Graphics and Modelling, 2021The aqueous solubility is predicted here using quantitative structure property relationship (QSPR) models. In this study, we examine whether descriptors that individually yield favorable models for the prediction of the Gibbs energy of solvation and sublimation can be used in combination with octanol-water partition coefficient to produce QSPR models ...
Nastaran Meftahi +2 more
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QSPR Treatment of Solvent Scales
Journal of Chemical Information and Computer Sciences, 1999The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors.
Alan R. Katritzky +4 more
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Journal of Computational Chemistry, 2008
AbstractClassical quantitative structure‐properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations.
Ramon Carbó-Dorca +2 more
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AbstractClassical quantitative structure‐properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations.
Ramon Carbó-Dorca +2 more
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New QSPRs for Liquid Heat Capacity
Molecular Informatics, 2022AbstractQuantitative Structure‐Property Relationships (QSPRs) have found applications in many areas of chemistry and engineering as effective prediction methods. QSPRs use molecular descriptors to simplify complex molecular properties to a single value and have been used extensively for constant value properties.
Joseph Bloxham +4 more
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QSPR in Oral Bioavailability: Specificity or Integrality?
Mini-Reviews in Medicinal Chemistry, 2012During the last decade the technological advances in drug discovery changed the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of New Chemical Entities (NCEs). Among ADMET processes, absorption plays an important role in the research and development of more effective orally administered drugs.
M Á, Cabrera-Pérez +5 more
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Analysis and refinement of the targeted QSPR method
Computers & Chemical Engineering, 2008Abstract The targeted quantitative structure–property relationship (TQSPR) method of Brauner et al. [Brauner, N., Stateva, R. P., Cholakov, G. St., & Shacham, M. (2006). A structurally “targeted” QSPR method for property prediction. Industrial & Engineering Chemistry Research, 45, 8430–8437] is analyzed in this study with respect to its various ...
Olaf Kahrs +5 more
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Development of QSPR Strategy for the Solubility Prediction
Current Computer-Aided Drug Design, 2018QSPR modelling is one of the major computational tools used to correlate molecular characteristics with physiochemical properties of molecules. In present work, QSPR models are formed using AIC and VIF multicollinearity indicators for descriptors selection taking solubility data of Paclitaxel prodrugs. Geometry optimization of these Paclitaxel prodrugs
Nupur S, Munjal +2 more
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A QSPR for the plasticization efficiency of polyvinylchloride plasticizers
Journal of Molecular Graphics and Modelling, 2008A simple quantitative structure property relationship (QSPR) for correlating the plasticization efficiency of 25 polyvinylchloride (PVC) plasticizers was obtained using molecular modeling. The plasticizers studied were-aromatic esters (phthalate, terephthalate, benzoate, trimellitate), aliphatic esters (adipate, sebacate, azelate), citrates and a ...
Mridula, Chandola, Sujata, Marathe
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