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Novel descriptors from main and side chains of high-molecular-weight polymers applied to prediction of glass transition temperatures
(Elsevier Science Inc, 2012-09)
New descriptors of main and side chains for polymers with high molecular weight are presented in order to predict the glass-transition temperature (Tg) by means of Tg/M ratio. They were obtained by molecular modeling for ...
3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study.
(Soc Brasileira QuimicaSao PauloBrasil, 2000)
Prediction of elongation at break for linear polymers
(Elsevier Science, 2014-09-26)
In this paper we present results on prediction of elongation at break (target property) for a group of 77 amorphous polymers of high molecular weight. Novel descriptors are proposed in order to better represent structural ...
Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones
(ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER, 2008)
Some sesquiterpene lactones (SLs) are the active compounds of a great number of traditionally medicinal plants from the Asteraceae family and possess considerable cytotoxic activity. Several studies in vitro have shown the ...
Adaptive matrix metrics for molecular descriptor assessment in QSPR classification
(Chemistry Central, 2010-03)
QSPR methods represent a useful approach in the drug discovery process, since they allow to predict in advance biological or physicochemical properties of a candidate drug. For this goal, it is necessary that the QSPR ...
MolShaCS: a free and open source tool for ligand similarity identification based on Gaussian descriptors
(Elsevier MassonIssy les Moulineaux, 2013-01)
Molecular similarity evaluation is an important step in most drug development strategies, since molecular similarity is usually related to functional similarity. Here, we developed a method based on the Gaussian description ...
Multiscale Fractal Descriptors and Polynomial Classifier for Partial Pixels Identification in Regions of Interest of Mammographic Images
(Institute of Electrical and Electronics Engineers (IEEE), 2012-06-01)
Computer systems are used to support breast cancer diagnosis, with decisions taken from measurements carried out in regions of interest (ROIs). We show that support decisions obtained from square or rectangular ROIs can ...
Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
(Pergamon-Elsevier Science Ltd, 2015-10-05)
In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid ...
Predicting the bioconcentration factor through a conformation-independent QSPR study
(Taylor & Francis Ltd, 2017-09)
The ANTARES dataset is a large collection of known and verified experimental bioconcentrationfactor data, involving 851 highly heterogeneous compounds from which 159 of them arepesticides. In this Special Issue devoted to ...
QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
(Taylor & Francis, 2015-03)
A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the ...