Simulations Plus, Inc. announced an extension to the formal agreement with the Translational Toxicology Division at the National Institute of Environmental Health Sciences (NIEHS) to support the rapid safety assessment of chemicals in animals and humans. Computational model predictions from ADMET Predictor® and GastroPlus® enable in vitro to in vivo extrapolation (IVIVE) that relates biologically-active exposure levels to environmental exposure scenarios. This enables more accurate estimates of chemical safety margins (Sipes et al.

2017. Environ Sci Technol, Sep 19;51(18):10786-10796. doi: 10.1021/acs.est.7b00650) and a framework for integration of various types of toxicology data (e.g., mechanistic data, in vivo & in vitro toxicology studies) for decision-making (e.g., risk assessments, safer product formulation).

GastroPlus is a mechanistically based modeling and simulation software that simulates intravenous, oral, intraoral (oral cavity), pulmonary (respiratory), ocular, dermal (topical and subcutaneous), intramuscular, and intraarticular routes of administration, as well as biopharmaceutics, pharmacokinetics, and drug-drug interactions in humans and animals. It is the leading physiologically based pharmacokinetic/physiologically based biopharmaceutics modeling (PBPK/PBBM) platform, built and refined over 25 years on the most up-to-date scientific research. ADMET Predictor is a machine learning (ML) platform that predicts the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of new molecules.

It incorporates more premium and extensively curated data from pharmaceutical and agrochemical partners than any other cheminformatics platform, which provides enhanced predictive accuracy and wider applicability of its models.