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Simulations Plus Announces Release of New Toxicity Prediction for ADMET Predictor™
Product News

Simulations Plus Announces Release of New Toxicity Prediction for ADMET Predictor™

Simulations Plus Announces Release of New Toxicity Prediction for ADMET Predictor™
Product News

Simulations Plus Announces Release of New Toxicity Prediction for ADMET Predictor™


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Simulations Plus, Inc. has announced the release of a new toxicity prediction model that extends the capabilities of its ADMET Predictor software into an important area of potential cardiac toxicity.

ADMET Predictor is an advanced ADMET structure-to-property prediction program that predicts important properties critical to oral absorption as well as pharmacokinetic properties and toxicity.

Walt Woltosz, chairman and chief executive officer of Simulations Plus, noted, "Predicting toxicity is a major area of emphasis for Simulations Plus and our customers. There are perhaps 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.

Unfortunately, the industry can only predict a small number of these potential toxicities today.  However, 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."

Dr. Robert Fraczkiewicz, senior scientist and product manager for ADMET Predictor, said "This new toxicity prediction adds to the six existing toxicity predictions we now have in ADMET Predictor. The hERG (human Ether-à-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.  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."

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