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QSPR исследование в ряду циклоалканов
Современные технологии обеспечения гражданской обороны и ликвидации последствий чрезвычайных ситуаций, 2016 openaire +1 more source
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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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Journal of Chemical Information and Computer Sciences, 2002
Methodological problems of using fragmental descriptors for construction of QSAR/QSPR equations are considered, and the main achievements in this field are summarized and discussed. If a structure-property data set is sufficiently large to allow building statistically significant models, then any topological index can be replaced with a set of ...
Nikolai S, Zefirov, Vladimir A, Palyulin
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Methodological problems of using fragmental descriptors for construction of QSAR/QSPR equations are considered, and the main achievements in this field are summarized and discussed. If a structure-property data set is sufficiently large to allow building statistically significant models, then any topological index can be replaced with a set of ...
Nikolai S, Zefirov, Vladimir A, Palyulin
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QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points
Journal of Chemical Information and Modeling, 2004By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding ...
Christoph, Rücker +2 more
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QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
Journal of Chemical Information and Computer Sciences, 2004MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR ...
Christoph, Rücker +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 and nano-QSPR: What is the difference?
Journal of Molecular Structure, 2019Abstract The large number of quantitative structure-property/activity relationships (QSPRs/QSARs) for nanomaterials were published. Majority of these are latent traditional QSPR/QSAR in spite of labels such as “nano-QSPR” or “nano-QSAR”. Traditional QSPR/QSAR are calculated with molecular descriptors.
Alla P. Toropova, Andrey A. Toropov
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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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Application of QSPR to Mixtures
Journal of Chemical Information and Modeling, 2006AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Subhash, Ajmani +3 more
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