Computational Toxicology

ACToR--Aggregated Computational Toxicology Resource.

ACToR (Aggregated Computational Toxicology Resource) is a database and set of software applications that bring into one central location many types and sources of data on environmental chemicals. Currently, the ACToR chemical database contains information on chemical structure, in vitro bioassays and in vivo toxicology assays derived from more than 150 sources including the U.S. Environmental P...

Computational Intelligence and Predictive Toxicology

In this contribution we present investigations about the use of computational intelligence for toxicity prediction of pesticides. Therefore different molecular descriptors are computed and the correlation behavior of the different descriptors in the descriptor space is studied. In a first step 164 pesticides are considered and 175 descriptors are taken into account. From this set of data prelim...

Applicability of computational systems biology in toxicology.

Systems biology as a research field has emerged within the last few decades. Systems biology, often defined as the antithesis of the reductionist approach, integrates information about individual components of a biological system. In integrative systems biology, large data sets from various sources and databases are used to model and predict effects of chemicals on, for instance, human health. ...

American Society for Cellular and Computational Toxicology 2 nd Annual Meeting of the American Society for Cellular & Computational Toxicology

A computational approach to mechanistic and predictive toxicology of pesticides.

Emerging challenges of managing and interpreting large amounts of complex biological data have given rise to the growing field of computational biology. We investigated the applicability of an integrated systems toxicology approach on five selected pesticides to get an overview of their modes of action in humans, to group them according to their modes of action, and to hypothesize on their pote...