Results 191 to 200 of about 31,763 (232)
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Science of The Total Environment, 1991
Abstract The effect of 64 priority pollutants on the growth of Lactuca sativa in nutrient solution was determined, and quantitative structure-activity relationships (QSARs) were established relating EC 50 values with octanol/water partition coefficients (log K ow ) of the test chemicals.
Hulzebos, EM +4 more
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Abstract The effect of 64 priority pollutants on the growth of Lactuca sativa in nutrient solution was determined, and quantitative structure-activity relationships (QSARs) were established relating EC 50 values with octanol/water partition coefficients (log K ow ) of the test chemicals.
Hulzebos, EM +4 more
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Journal of Chemical Information and Modeling, 2005
Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this ...
Jaroslaw Polanski +3 more
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Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this ...
Jaroslaw Polanski +3 more
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2011
The analysis of the structure-antiherpetic activity relationship for nitrogen-containing cyclic compounds with the usage of QSAR methods on the basis of the simplex representation of a molecular structure and the circular model has been carried out. Structural factors which are responsible for the antiherpetic activity realization are determined on the
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The analysis of the structure-antiherpetic activity relationship for nitrogen-containing cyclic compounds with the usage of QSAR methods on the basis of the simplex representation of a molecular structure and the circular model has been carried out. Structural factors which are responsible for the antiherpetic activity realization are determined on the
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A new computer program for QSAR‐analysis: ARTE‐QSAR
Journal of Computational Chemistry, 2007AbstractA new computer program has been designed to build and analyze quantitative–structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications.
Sofie Van Damme, Patrick Bultinck
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2016
This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological properties, and toxicology in particular, modeling. Since about three decades, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics ...
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This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological properties, and toxicology in particular, modeling. Since about three decades, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics ...
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2013
???????????????????????????????? ????????????????-???????????????????? ?????????????? ????1 ???????????????? ???????????? ????????????????-???????????????????? ???????????????????????? 9 ?????????????????????? ?????????????????????????????????? ????????????. ???????????????????? QSAR-????????????, ?????????????????????? ?????????????????????? ??????????
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???????????????????????????????? ????????????????-???????????????????? ?????????????? ????1 ???????????????? ???????????? ????????????????-???????????????????? ???????????????????????? 9 ?????????????????????? ?????????????????????????????????? ????????????. ???????????????????? QSAR-????????????, ?????????????????????? ?????????????????????? ??????????
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???????????????? QSAR ?????????????? ?????? ???????????? ?????????????????????? ????????????????
2015?????????????? ??????i QSAR ??????????i ?????? ???????????? i????i??i??????i?? ??????????i????. ????????i?????? ???????????????? ?????? ???????????????????? ???? ???????????????? ??????i?????? ?????????????????? Ac = 0,96 ?? 0,97 ???? Ac = 0,95 ?? 0,97 ??i????????i??????. ?????? ???????????????? ?????????????? ??????????????????????
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Journal of Computer-Aided Molecular Design, 2004
3D-QSAR is typically used to construct models (1) to predict activities, (2) to illustrate significant regions, and (3) to provide insight into possible interactions. To the contrary, examples are described herein which make it clear that the predictivity of such models remains elusive, that so-called significant regions are subject to the vagaries of ...
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3D-QSAR is typically used to construct models (1) to predict activities, (2) to illustrate significant regions, and (3) to provide insight into possible interactions. To the contrary, examples are described herein which make it clear that the predictivity of such models remains elusive, that so-called significant regions are subject to the vagaries of ...
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Progress in clinical and biological research, 1989
A multivariate analysis of phytotoxicity and measured ecotoxicity data of a set of 30 herbicidal triazines was carried out. Results indicate that it is feasible to design triazines that combine limited ecotoxicity with high herbicidal potency.
M. L. Tosato +6 more
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A multivariate analysis of phytotoxicity and measured ecotoxicity data of a set of 30 herbicidal triazines was carried out. Results indicate that it is feasible to design triazines that combine limited ecotoxicity with high herbicidal potency.
M. L. Tosato +6 more
openaire +2 more sources