全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Svetoslav Slavov , Iva Stoyanova-Slavova , Shuaizhang Li ...
来源:[J].Archives of Toxicology(IF 5.215), 2017, Vol.91 (12), pp.3885-3895Springer
摘要:... Partial least squares (PLS) modeling followed by 3D-SDAR mapping of the most frequently occurring bins and projection on to the chemical structure suggested that both adverse effects are driven by similar structural features, namely two aromatic rings and an amino group forming a three-center toxicophore...
作者:Pankaj Kumar Singh , Arvind Negi , Pawan Kumar Gupta ...
来源:[J].Archives of Toxicology(IF 5.215), 2016, Vol.90 (8), pp.1785-1802Springer
摘要:... With the exception of pharmacophore-induced toxicity (lack of selectivity at higher concentrations of a drug), the toxicity due to chemotherapeutic agents is based on the toxicophore moiety present in the drug. To date, methodologies implemented to determine toxicophores may ...
作者:Subrata Pramanik , Kunal Roy
来源:[J].Toxicology in Vitro(IF 2.65), 2014, Vol.28 (2), pp.265-272Elsevier
摘要:... Molecular features responsible for toxicity were also assessed through 3D toxicophore study. The toxicophore-based model was validated ( R = 0.785) using qualitative statistical metrics and randomization test (Fischer validation).
作者:Svetoslav H. Slavov , Jon G. Wilkes , Dan A. Buzatu ...
来源:[J].Bioorganic & Medicinal Chemistry(IF 2.903), 2014, Vol.22 (23), pp.6706-6714Elsevier
摘要:... A projection of the most frequently occurring bins on the standard coordinate space suggested a toxicophore composed of an aromatic ring with a centroid 3.5–7.5 Å distant from an amino-group. The presence of a second aromatic ring separated by a 4–5 Å spacer from the...
作者:Divita Garg , Tamanna Gandhi , C. Gopi Mohan
来源:[J].Journal of Molecular Graphics and Modelling(IF 2.325), 2007, Vol.26 (6), pp.966-976Elsevier
摘要:Abstract(#br)Predictive quantitative structure–toxicity and toxicophore models were developed for a diverse series of hERG K + channel blockers, acting as anti-arrhythmic agents using QSAR+ module in Cerius2 and HypoGen module in Catalyst software, respectively. The 2D-QSTR a...
作者:Lauren P. Wills , Gyda C. Beeson , Richard E. Trager ...
来源:[J].Toxicology and Applied Pharmacology(IF 3.975), 2013, Vol.272 (2), pp.490-502Elsevier
摘要:Abstract(#br)Many environmental chemicals and drugs negatively affect human health through deleterious effects on mitochondrial function. Currently there is no chemical library of mitochondrial toxicants, and no reliable methods for predicting mitochondrial toxicity. We hypo...
作者:Supratik Kar , Kunal Roy
来源:[J].Toxicology in Vitro(IF 2.65), 2013, Vol.27 (2), pp.597-608Elsevier
摘要:Abstract(#br)Classification and regression based quantitative structure–toxicity relationship (QSTR) as well as toxicophore models were developed for the first time on basal cytotoxicity data ( in vitro 3T3 neutral red uptake data) of a diverse series of chemicals (includi...
作者:Laura Goracci , Sandra Buratta , Lorena Urbanelli ...
来源:[J].European Journal of Medicinal Chemistry(IF 3.499), 2015, Vol.92, pp.49-63Elsevier
摘要:... A CADs toxicophore has been recently proposed, although the CADs definition is far from being trivial. In this work we derive a three-dimensional CADs toxicophore (here named PLD-phore) using a molecular interaction field approach, and test its suitability to discriminate...
作者:Joyce J. Kaufman
来源:[J].Journal of Environmental Science and Health, Part A(IF 1.252), 1982, Vol.17 (4), pp.567-579Taylor & Francis
摘要:... The strategy for computer-generated predictions in this area includes as the major components chemical automated substructure and “toxicophore”; identification by powerful chemical structure and substructure searching techniques, quantum chemical calculations (desira...
作者:Supratik Kar , Kunal Roy
来源:[J].Molecular Simulation(IF 1.056), 2015, Vol.41 (4), pp.345-355Taylor & Francis
摘要:... Three different in silico techniques, namely descriptor-based QSTR, group-based QSTR and 3D-toxicophore mapping, were employed to obtain statistically significant models. Multiple in silico models made it possible to reach a unified conclusion regarding the structural frag...

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