Quality model + quality data = 250,000 molecules/hour

Symyx partners with Simulations Plus to improve predictive modeling of metabolites and metabolic pathways

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SUNNYVALE, Calif.—A new modeling tool will explore the world's largest database to improve the predictive modeling of metabolites and accelerate exploration of viable drug candidates. Under the terms of the agreement, Simulations Plus Inc. will use information from the highly regarded Symyx Metabolite database to develop a new system for in silico predictive modeling of metabolic properties, enabling R&D organizations to improve compound design, drive down experiment costs and reduce late product failures.
The improved model will be incorporated into a new Symyx Metabolite module, which is currently expected to be offered as part of the Simulations Plus ADMET Predictor software suite later this year. The Simulations Plus software supports advanced predictive modeling of ADMET properties associated with the absorption, distribution, metabolism, elimination and toxicity of chemical substances in the human body. Modules include physico-chemical and biopharmaceutical properties, toxicity, Enslein metabolism, simulation and a customizable ADMET risk filter.

"One of our explicit aims is the development of a predictive mathematical model that will be capable of identifying specific sites of metabolism," says Walt Woltosz, chairman & CEO of Simulations Plus. He calls such site-specific information the key. "Charge distribution is important to figure out where the enzyme—with UGT and CYP being the two most common—is acting. Quantum calculations can take a day; ADMET Predictor can handle almost 300 descriptors and 60 predicted properties per molecule and still reach an impressive performance of just under 250,000 molecules per hour for typical inputs using a laptop computer."

In general, he adds, the program's speed depends on input complexity. Woltosz notes that the model is a work in progress with a useful version expected by year's end.

"A quality model requires quality data," notes Carmen Nitsche, vice president of Symyx's content business unit. "We are very pleased to be working with Simulations Plus on a tool that will improve the reliability of metabolic biotransformation modeling for ADMET researchers."

The Symyx Metabolite database includes about 13,000 parent compounds and 95,000 known biotransformations. The company's professional scientist/abstractors collect relevant in vitro and in vivo data in the correct format, Nitsche notes, so that none of the information is "siloed."

Symyx garners xenobiotic transformations and metabolic schemes from published sources and conference proceedings, as well as non-proprietary metabolism studies from new drug applications published by the U.S. Food and Drug Administration. Metabolite is unique, Nitsche states, because it enables researchers to discover complex metabolic pathways across articles in the literature. This information helps researchers better understand degradation pathways of known compounds in humans and lab animals.

Commenting on her company's recent merger with Accelrys, Nitsche says she believes the broad portfolio that results from the merger and the new agreement with Simulations Plus will add value for customers. Symyx products also include a market-leading electronic laboratory notebook (ELM) and decision support software solution. In another value-added convergence, a component for Accelrys' Pipeline Pilot is distributed with the ADMET Predictor program together with installation instructions. Symyx customers currently include R&D-based companies in life sciences, chemicals, energy and consumer and industrial products.

Simulations Plus was launched in 1996 and went public a year later, based on its Words+ subsidiary, which dates from 1981. At that time, Walt Woltosz' mother-in-law had been stricken with Amyotrophic lateral sclerosis (ALS), also known as Lou Gehrig's disease, and "needed help," so he used his aerospace background to develop assistive technology for persons with disabilities. The communications technology used by Stephen Hawking and many others was the result.

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