TOXsys?is a truly comprehensive, toxicological information system, coupled with computational analysis for prediction of toxic effects of compounds. It is designed to provide a wealth of information and easy-to-use analysis tools for a variety of professionals, including toxicologists, environmental and food scientists, health and safety regulators, medicinal, cosmetic, and fragrance chemists, and chemical safety professionals.
TOXsys is a continuity product, with major new topics, subject areas, and analysis routines added semi-annually in various areas of environmental health and science.
Interactive graphical display in 2D or 3D of toxicity/mutagenic/carcinogenic effects, compound properties (e.g., LogP), and 3D structure representations.
Compound searches by chemical formula, chemical structure, CAS number, molecular weight, substructure, or compound similarity.
Integrated drawing and information retrieval: draw a 2D structure, pull up all information on the compound, or run a similarity search to find comparable compounds.
Scalability, with the ability to enter and store one’s own data.
Toxic assessment of compounds, using a unique, built-in neural net analysis to predict potential toxicity of compounds. LD50 predictions, with similarity searching, to assess the degree of validity of the predictive models, as well as substructure contributions to toxicity.
Automatic quantitative structure-activity relationship (QSAR) modeling,
using the leading-edge 2D descriptors (e.g., E-state) with a powerful
LogP estimator. Input one's own data set with
LD50 values and easily construct a prediction model. In combination
with the built-in linear regression routine, a customized model can be
built within minutes.