نتایج جستجو برای: quantitative structure
تعداد نتایج: 1841163 فیلتر نتایج به سال:
In this paper, we defined a novel delta value di in molecular connectivity, and then obtained a novel kind of valence molecular connectivity index. The potential usefulness of the novel kind of valence molecular connectivity index in QSAR/QSPR is evaluated by its correlation with a number of molecules and by a favorable comparison with models based on molecular connectivity index. q 2003 Elsevi...
Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at ...
Regulation for nanomaterials is urgently needed, and the drive to adopt an intelligent testing strategy is evident. Such a strategy will not only provide economic benefits but will also reduce moral and ethical concerns arising from animal testing. For regulatory purposes, such an approach is promoted by REACH, particularly the use of quantitative structure-activity relationships [(Q)SAR] as a ...
Photo-generated transient species, such as the carbonate radical and triplet excited state natural organic matter, mediate the oxidation of pollutants in various sunlit or artificially irradiated systems. In this work, one-electron oxidation potentials for 70 nitrogen-containing compounds were computed, and literature data were used to develop quantitative structure-activity relationships (QSAR...
A quantitative structure-activity relationship model for Morita-Baylis-Hillman adducts with leishmanicidal activities was developed which correlates molecular orbital energy and dipole with percentage in the promastigote stage.
The 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. The high quality of the models (32 of the 45 give R2 > 0.90, only two have R2 < 0.82) enables direct calculation of predicted values for ...
New 2,4-disubstituted 1,5-benzodiazepine derivatives containing different functional groups have been synthesized and screened for their antibacterial activity. The 2,4-disubstituted 1,5benzodiazepine derivatives were synthesized by reacting substituted chalcones synthesized using aldol condensation with o-phenylenediamine. QSAR studies of synthesized derivatives were performed. QSAR equation s...
lazar (lazy structure-activity relationships) is a modular framework for predictive toxicology. Similar to the read across procedure in toxicological risk assessment, lazar creates local QSAR (quantitative structure-activity relationship) models for each compound to be predicted. Model developers can choose between a large variety of algorithms for descriptor calculation and selection, chemical...
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