Results 11 to 20 of about 7,878 (217)
Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
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Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR [PDF]
Mathematics, 2020 Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds. Usually, they are based on structural (grounded on fragment contribution) or calculated (centered on QSAR three-dimensional (QSAR-
Paulo C. S. Costa +3 more
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Reaktor, 2009 A quantitative structure-property relationships (QSPR) was used in this study to relate the critical volume (Vc) of unsaturated hydrocarbons alkenes and alkynes compounds to their molecular structures.
Oman Zuas, Dyah Styarini
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Quoted spreads and trade imbalance dynamics in the European treasury bond market [PDF]
, 2010 Using high-frequency transaction data for the three largest European markets (France, Germany and Italy), this paper documents the existence of an asymmetric relationship between market liquidity and trading imbalances: when quoted spreads rise (fall ...
Caporale, GM, Girardi, A, Paesani, P
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WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS
Indonesian Journal of Chemistry, 2010 The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained
Oman Zuas
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QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
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Cross-validation strategies in QSPR modelling of chemical reactions [PDF]
SAR and QSAR in Environmental Research, 2021 In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold cross-validation (CV) procedure gives an ‘optimistically’ biased assessment of prediction performance.
A. Rakhimbekova +7 more
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QSPR Models for Octane Number Prediction [PDF]
Journal of Theoretical Chemistry, 2014 Quantitative structure-property relationship (QSPR) is performed as a means to predict octane number of hydrocarbons via correlating properties to parameters calculated from molecular structure; such parameters are molecular mass M, hydration energy EH, boiling point BP, octanol/water distribution coefficient logP, molar refractivity MR, critical ...
Jabir H. Al-Fahemi +2 more
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Voltammetric and theoretical studies of electrochemical behavior of cephalosporins at the mercury electrode [PDF]
Journal of the Serbian Chemical Society, 2015 Study of the adsorption and electroreduction behavior of cefpodoxime proxetil, cefotaxime, desacetylcefotaxime, cefetamet, ceftriaxone, ceftazidime, and cefuroxime axetile at the mercury electrode surface has been performed using Cyclic (CV ...
Nikolić Katarina +3 more
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GTI-space : the space of generalized topological indices [PDF]
, 2008 A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
A.R Matamala +34 more
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