Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Advances in the biological sciences have led to an ongoing paradigm shift in toxicity testing
based on expanded application of high-throughput in vitro screening and in silico methods …

Despite an abundance of online databases providing access to chemical data, there is
increasing demand for high-quality, structure-curated, open data to meet the various needs …

Abstract The US Environmental Protection Agency (EPA) is faced with the challenge of
efficiently and credibly evaluating chemical safety often with limited or no available toxicity …

Thousands of chemicals have been profiled by high-throughput screening programs such as
ToxCast and Tox21; these chemicals are tested in part because most of them have limited or …

Use of high-throughput, in vitro bioactivity data in setting a point-of-departure (POD) has the
potential to accelerate the pace of human health safety evaluation by informing screening …

Background: Humans are exposed to thousands of man-made chemicals in the
environment. Some chemicals mimic natural endocrine hormones and, thus, have the …

Chemical toxicity evaluations for drugs, consumer products, and environmental chemicals
have a critical impact on human health. Traditional animal models to evaluate chemical …

In vitro chemical safety testing methods offer the potential for efficient and economical tools
to provide relevant assessments of human health risk. To realize this potential, methods are …

We demonstrate a computational network model that integrates 18 in vitro, high-throughput
screening assays measuring estrogen receptor (ER) binding, dimerization, chromatin …