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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 modeling of hyperpolarizabilities
Journal of Molecular Modeling, 2007The polarizabilities and the first and second hyperpolarizabilities of 219 conjugated organic compounds are modeled by QSPR (quantitative structure activity relationship) based on a large pool of constitutional, topological, electronic and quantum chemical descriptors calculated by CODESSA Pro (comprehensive descriptors for structural and statistical ...
Alan R, Katritzky +3 more
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QSPR modeling of UV absorption intensities
Journal of Computer-Aided Molecular Design, 2007Literature UV absorption intensities at 260 nm and 25 degrees C in water of a diverse set of 805 organic compounds when analyzed by CODESSA Pro software using an initial pool of 800 + descriptors provide a significant QSPR correlation (R (2) = 0.692). Concurrently, a neural networks approach was used to develop a corresponding nonlinear model.
Alan R, Katritzky +3 more
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Conformation-Dependent QSPR Models: logPOW
Journal of Chemical Information and Modeling, 2011Quantitative structure-property relationships for predicting the water-octanol partition coefficient, logP(OW), are reported. The models are based on local properties calculated at the standard isodensity surface using semiempirical molecular orbital theory and use descriptors obtained as the areas of the surface found in each bin in a predefined ...
Muehlbacher, M. +4 more
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Surface-Integral QSPR Models: Local Energy Properties
Journal of Chemical Information and Modeling, 2005Surface-integral models based on AM1 semiempirical molecular orbital calculations are presented for the free energies of solvation in water, n-octanol, and chloroform and for the enthalpy of solvation in water. A parametrized function of four local properties calculated at the isodensity surface (the molecular electrostatic potential, local ionization ...
Bernd, Ehresmann +2 more
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QSPR-modeling of oligophenylene melting points
Journal of Structural Chemistry, 2006QSPR-modeling of melting temperatures has been performed for oligophenylenes of diverse structures and different molecular weights. It has been shown that optimization of correlation weights of graph local invariants can be used for prediction of melting points of oligomers.
I. N. Nurgaliev +5 more
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QSAR/QSPR Modeling: Introduction
2015Development of predictive quantitative structure–activity relationship (QSAR) models plays a significant role in the design of purpose-specific fine chemicals including pharmaceuticals. Considering the wide application of different types of chemicals in human life, QSAR modeling is a useful tool for prediction of biological activity, physicochemical ...
Kunal Roy +2 more
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QSPR Models of β-dihydroagarofuran Derivatives
International Journal of Quantitative Structure-Property Relationships, 2017The use of chemical pesticides, although the most effective method for controlling insects, may in the long-term result in pest resistance development as well as it may impact on food quality, the environment and human health. Therefore, the botanical insecticides are interesting alternatives to minimize these undesirable effects, including a secondary
Cunha, Elaine Fontes Ferreira da +6 more
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