Recent Advances in QSAR Studies: Methods and ApplicationsTomasz Puzyn, Jerzy Leszczynski, Mark T. Cronin This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. |
From inside the book
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Page 19
... parameters in toxicology becomes apparent when one examines the descriptors required to model the polar narcotic ... parameter QSARs are commonly referred to as response-surface models [10]. Cronin and Schultz investigated the acute ...
... parameters in toxicology becomes apparent when one examines the descriptors required to model the polar narcotic ... parameter QSARs are commonly referred to as response-surface models [10]. Cronin and Schultz investigated the acute ...
Page 20
... parameter ELUMO in Eq . ( 2-6 ) is reinforced by a QSAR model [ Eq . ( 2-7 ) ] in which ELUMO was replaced by the experimentally determined Hammett constant o , used to account for the polarising effect of substituent groups on the pKa ...
... parameter ELUMO in Eq . ( 2-6 ) is reinforced by a QSAR model [ Eq . ( 2-7 ) ] in which ELUMO was replaced by the experimentally determined Hammett constant o , used to account for the polarising effect of substituent groups on the pKa ...
Page 21
... parameters ( in addition to log P ) to model the toxicity of 98 chemicals to P. promelas . The data were modelled within mechanistic domains resulting in 35 of the chemicals being assigned to the SN2 mechanism , 18 to the Michael ...
... parameters ( in addition to log P ) to model the toxicity of 98 chemicals to P. promelas . The data were modelled within mechanistic domains resulting in 35 of the chemicals being assigned to the SN2 mechanism , 18 to the Michael ...
Page 25
... parameters to model the nucleophilic - electrophilic reaction thought to be responsible for the reactive toxicity of such chemicals shows the importance of quantum mechanical descriptors . A related study investigated the important ...
... parameters to model the nucleophilic - electrophilic reaction thought to be responsible for the reactive toxicity of such chemicals shows the importance of quantum mechanical descriptors . A related study investigated the important ...
Page 27
... parameters to interpret the skin sensitization potential of 5 - chloro - 2 - methylisothiazol - 3 - one and 2 ... parameter to absolute electronegativ- ity . J Am Chem Soc 105 : 7512-7516 24. Domingo LR , Aurell MJ , Perez P et al ...
... parameters to interpret the skin sensitization potential of 5 - chloro - 2 - methylisothiazol - 3 - one and 2 ... parameter to absolute electronegativ- ity . J Am Chem Soc 105 : 7512-7516 24. Domingo LR , Aurell MJ , Perez P et al ...
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Recent Advances in QSAR Studies: Methods and Applications Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin No preview available - 2009 |
Common terms and phrases
3D-QSAR adjacency matrix ADME algorithm analysis analytes applicability domain approach assessment atomic properties autocorrelation binding biological activity calculated Chapter Chem Inf Comput chemistry chemometric Chromatogr chromatographic CoMFA compounds correlation Cronin MTD cross-validation data set databases defined derived distance drug design effects eigenvalues electronic electrophilicity endpoints energy environmental estimator evaluation experimental fragments fullerene function geometrical Gramatica HiT QSAR HPLC hydrophobic Inf Comput Sci inhibitors interactions Kaliszan ligands linear lipophilicity log kw matrix mechanisms mechanistic metabolism methods molecular descriptors molecular graph molecular structure molecule multivariate nanomaterials nanoparticles obtained OECD outliers parameters partial least squares partition coefficient pharmacophore potential prediction protein Q)SAR QSAR Environ Res QSAR models QSAR studies QSPR QSRR quantitative quantitative structure-activity relationship read-across regression regulatory retention robust RP HPLC selection silico simplex Springer Science+Business Media stationary phases statistical structure-activity relationships test set toxicity Toxicol toxicological training set validation values variables vertexes