A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity
TW Schultz, RE Carlson, MTD Cronin… - SAR and QSAR in …, 2006 - Taylor & Francis
Although the literature is replete with QSAR models developed for many toxic effects caused
by reversible chemical interactions, the development of QSARs for the toxic effects of …
by reversible chemical interactions, the development of QSARs for the toxic effects of …
Structure–activity relationships for reactivity of carbonyl-containing compounds with glutathione
TW Schultz, JW Yarbrough… - SAR and QSAR in …, 2005 - Taylor & Francis
For toxicological-based structure–activity relationships to advance, will require a better
understanding of molecular reactivity. A rapid and inexpensive spectrophotometric assay for …
understanding of molecular reactivity. A rapid and inexpensive spectrophotometric assay for …
PASS: identification of probable targets and mechanisms of toxicity
V Poroikov, D Filimonov, A Lagunin… - SAR and QSAR in …, 2007 - Taylor & Francis
Toxicity of chemical compound is a complex phenomenon that may be caused by its
interaction with different targets in the organism. Two distinct types of toxicity can be broadly …
interaction with different targets in the organism. Two distinct types of toxicity can be broadly …
An evaluation of selected global (Q) SARs/expert systems for the prediction of skin sensitisation potential
G Patlewicz, AO Aptula, E Uriarte… - SAR and QSAR in …, 2007 - Taylor & Francis
Skin sensitisation potential is an endpoint that needs to be assessed within the framework of
existing and forthcoming legislation. At present, skin sensitisation hazard is normally …
existing and forthcoming legislation. At present, skin sensitisation hazard is normally …
Structure–activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds
TW Schultz, KE Ralston, DW Roberts… - SAR and QSAR in …, 2007 - Taylor & Francis
Using abiotic thiol reactivity (EC50) and Tetrahymena pyriformis toxicity (IGC50) data for a
group of halo-substituted ketones, esters and amides (ie SN2 electrophiles) and related …
group of halo-substituted ketones, esters and amides (ie SN2 electrophiles) and related …
The quality of QSAR models: problems and solutions
E Kolossov, R Stanforth - SAR and QSAR in Environmental …, 2007 - Taylor & Francis
Assessment of the quality of goodness-of-fit and the confidence in predictivity (prediction
power) are the main terms used to define the statistical quality of QSAR models. Three parts …
power) are the main terms used to define the statistical quality of QSAR models. Three parts …
Quantitative structure-toxicity relationships (QSTRs): A comparative study of various non linear methods. General regression neural network, radial basis function …
A Panaye, BT Fan, JP Doucet, XJ Yao… - SAR and QSAR in …, 2006 - Taylor & Francis
Prediction of toxicity of 203 nitro-and cyano-aromatic chemicals to Tetrahymena pyriformis
was carried out by radial basis function neural network, general regression neural network …
was carried out by radial basis function neural network, general regression neural network …
Partial Order Ranking for the aqueous toxicity of aromatic mixtures
PR Duchowicz, MG Vitale, EA Castro - Journal of mathematical chemistry, 2008 - Springer
We apply a predictive method based on Partial Order Ranking that employs a single
molecular descriptor in the model and that is simple enough to perform calculations by hand …
molecular descriptor in the model and that is simple enough to perform calculations by hand …
Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis
H Huang, WG Han, L Noodleman… - Bioorganic & medicinal …, 2001 - Elsevier
We designed and synthesized a series of haptens to elicit catalytic antibodies with
phosphatase activity against nerve agents. The design is based on the novel concept of …
phosphatase activity against nerve agents. The design is based on the novel concept of …
Evolution of the international workshops on quantitative structure-activity relationships (QSARs) in environmental toxicology
KLE Kaiser - SAR and QSAR in Environmental Research, 2007 - Taylor & Francis
This presentation will review the evolution of the workshops from a scientific and personal
perspective. From their modest beginning in 1983, the workshops have developed into …
perspective. From their modest beginning in 1983, the workshops have developed into …