Results 141 to 150 of about 16,010 (186)
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Journal of Chemical Information and Modeling, 2008
A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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LQTA-QSAR: A New 4D-QSAR Methodology
Journal of Chemical Information and Modeling, 2009A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each ...
João Paulo Ataide Martins +3 more
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Current Topics in Medicinal Chemistry, 2002
AbstractFor Abstract see ChemInform Abstract in Full Text.
C D, Selassie, S B, Mekapati, R P, Verma
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AbstractFor Abstract see ChemInform Abstract in Full Text.
C D, Selassie, S B, Mekapati, R P, Verma
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Bioorganic & Medicinal Chemistry, 2004
The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way
Corwin, Hansch +3 more
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The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way
Corwin, Hansch +3 more
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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
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