Simulations Plus releases ADMET Predictor add-on
channel blocking affinity model that extends the capabilities of
its ADMET Predictor software in the area of cardiac drug toxicity.
There are thousands of kinds of toxicity, and, ideally, the pharma industry would like to be able to identify every potential toxicity for every potential new drug molecule during the earliest stages of drug discovery, before spending substantial resources to develop these new drug molecules.
ADMET Predictor is a structure-to-property prediction program that predicts properties critical to oral absorption as well as pharmacokinetic properties and toxicity.
It incorporates artificial neural network ensemble models built with the ADMET Modeler model-building tool to provide accuracy and speed.
The program is designed for high throughput in silico screening of large compound libraries, as well as to provide estimates of ADMET properties for single compounds such as pKa, Human effective permeability (Peff), MDCK apparent permeability (Papp) and Solubility.
The new toxicity prediction is set to add to the six existing toxicity predictive models in its ADMET Predictor range.
"The ability to predict the likelihood of new molecules to produce this condition means that drug candidates with potential adverse cardiac side effects can be eliminated early in drug discovery," said Dr. Robert Fraczkiewicz, senior scientist and product manager for ADMET Predictor.
The hERG (human Ether-a-go-go Related Gene) encodes potassium channels, which are responsible for the normal repolarization of the cardiac action potential.
Blockage or any other impairment of these channels in the heart cells leads to cardiac arrhythmia and sudden death.
Drug induced blockage of potassium channels has been the major concern for the pharmaceutical industry, contributing to half of the safety-related withdrawals of drugs from the market since 1997 and impacting all therapeutic drug classes.
The FDA now requires that every drug be tested for hERG blockage before it is approved for market distribution.
Simulations Plus is a developer of groundbreaking drug discovery and development simulation software, which is licensed to and used in the conduct of drug research by pharmaceutical and biotechnology companies worldwide.
Walt Woltosz, chairman and chief executive officer of Simulations Plus, added: "The continuous growth of the knowledge base regarding various toxicities is providing us with the means to predict more of them, enabling the customer to eliminate more poor compounds from further development in the earliest stages of drug discovery."
Eliminating poor compounds early should improve the pharma pipeline with better and better qualified lead compounds."
