Environmental contaminants are frequently encountered as mixtures, and the behavior of
chemicals in a mixture may not correspond to that predicted from data on the pure …

In order to minimize expensive drug failures, is essential to determine potential activity,
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …

In a review of structure-property correlations in molecular design, 1 the relevance today of
what is arguably one of the earliest publications2 on QSAR was pointed out. In this paper …

Soil sorption coefficients (KOC) of 185 non-ionic organic heterogeneous pesticides have
been studied searching for quantitative structure-property relationships (QSPRs). The …

Several descriptors applied to peptide structure− activity and/or structure− property
relationships have been developed in recent years. This report describes new descriptors …

Molecular descriptors represent the way chemical information, contained in the molecular
structure, is transformed and coded to deal with chemical, pharmacological and toxicological …

WHIM descriptors are 3‐dimensional molecular indices that represent different sources of
chemical information. WHIM descriptors contain information about the whole 3D‐molecular …

The toxicities of agrochemicals to non-target aquatic organisms are key items in chemical
ecological risk assessment. However, it is still an urgent need to develop new tools to …

In this study, a QSAR model was developed from a data set consisting of 546 organic
molecules, to predict acute aquatic toxicity toward Daphnia magna. A modified k-Nearest …

WHIM descriptors are 3-dimensional molecular indices that represent different sources of
chemical information. WHIM descriptors contain information about the whole 3D-molecular …