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Free radicals and antioxidants in normal physiological functions and human disease.
Attention is focussed on the ROS/RNS-linked pathogenesis of cancer, cardiovascular disease, atherosclerosis, hypertension, ischemia/reperfusion injury, diabetes mellitus, neurodegenerative diseases, rheumatoid arthritis, and ageing. Expand
Metals, toxicity and oxidative stress.
This review summarizes recent findings in the metal-induced formation of free radicals and the role of oxidative stress in the carcinogenicity and toxicity of metals. Expand
QSAR modeling: where have you been? Where are you going to?
Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise andExpand
Pitfalls in QSAR
Abstract There are no formal guidelines for the development of quantitative structure–activity relationships (QSARs). However, there are a number of practices that should be avoided. This paperExpand
Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis.
Quantitative structure-activity relationships (QSARs) for the toxicity of 200 phenols to the ciliated protozoan Tetrahymena pyriformis, and the validation of the QSARs using a test set of a furtherExpand
Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach
The ability to define a chemical's potential reaction mechanism is likely to be of significant benefit to regulators and risk assessors as it enables category formation and subsequent read-across to be performed. Expand
A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity
Empirical measures of the chemical reactivity of xenobiotics with a model nucleophile are used to simulate the relative rates at which a reactive chemical is likely to bind irreversibly to cellular targets. Expand
Multivariate Discrimination between Modes of Toxic Action of Phenols
A set of 221 phenols, for which toxicity data to the ciliate Tetrahymena pyriformis were available, was subjected to stepwise linear discriminant analysis (LDA) in order to classify their toxicExpand
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
21 types of error that continue to be perpetrated in the QSAR/QSPR literature are identified and each is discussed, with examples (including some of the authors' own). Expand
Quantitative structure-permeability relationships (QSPRs) for percutaneous absorption.
Current QSPR models provide a significant tool for assessing the percutaneous penetration of chemicals and may be important in determining the bioavailability of a range of topically applied exogenous chemicals, and in issues of dermal toxicology and risk assessment. Expand