23 Feb
2018

CUBRC Awarded Contract from the Defense Threat Reduction Agency to Develop a Computational Predictive Toxicity System

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Buffalo, NY–February 23, 2018

CUBRC Inc., a leading Research, Development, Testing and Systems Integration company, has been awarded a three-year, $4.1M contract from the Defense Threat Reduction Agency (DTRA) entitled, Computational Assessment of Compound Toxicity. The overall objective of this contract is to intelligently link chemical structure, physicochemical properties, biochemical properties and biological activity from multiple databases, assays, models and tools to provide accurate predictions of acute, debilitating chemical toxicity with enough confidence to alert of potential threats and to guide subsequent toxicity characterization efforts.

The program comprises two primary tasks, the first of which is to continue the development of a commercially available in silico tool to accurately predict the primary and secondary toxic mechanisms of action of chemical threats using only the chemical structure of the compound. This work will be performed by CUBRC and its partner and key subcontractor, Numerate, Inc., a computational drug design company applying artificial intelligence (AI) at cloud scale to transform small molecule drug discovery. Under the contract, the team will be extending the capabilities of, and validating and deploying the system for use. The key advancement will be a more integrated ADME system using protein and RNA expression data to develop a protein map. Using this map and a number of newly developed ADME models, the tool will be able to qualify the clinical relevance of a target activity prediction. Other improvements are user adjustable threat levels and incorporation of automatic pKa adjustment. In subsequent years, the tool will be equipped with the ability to incorporate new data in to existing models as researchers collect it, enabling them to add additional chemicals as needs arise. It will also include models for more exposure routes.

The second major task of the program is to integratemultiple commercially-available and developmental in silico tools and databases used to predict physicochemical, ADME and toxicity properties based upon structure into a single system that will streamline and automate a significant portion of the characterization effort. The system will also incorporate domain applicability information to direct queries to the most appropriate tools and use confidence information to set reasonable toxicity thresholds for the endpoints being integrated. This effort will be performed by CUBRC’s Biological & Medical Sciences and Data Science and Information Fusion (DSIF) Groups.

“We are very pleased to continue our work with DTRA and our collaborations with our partners supporting the development and testing of these computational tools. In silico predictive assessments provide a critical contribution to the overall characterization of potential chemical threats and to the understanding of the clinical relevance of specific compounds,” said David Mangino, Vice President of CUBRC’s Chemical, Biological & Medical Sciences Sector. This work is being supported through a Task Order under Prime Contract FA8075-14-D-0003.


About CUBRC
CUBRC is an independent not-for-profit research and development company specializing in the areas of Chemical, Biological and Medical Defense, Data Science and Information Fusion and Aeronautics. CUBRC serves as prime contractor and systems integrator for the US Government and has over 30 years of experience combining innovative ideas and state-of-the-art technology and test facilities to help solve some of the most critical and challenging problems facing our Defense, Intelligence and Homeland Security communities. CUBRC is headquartered in Buffalo, New York.

About Numerate
Numerate is a privately-held computational drug design company that is transforming the discovery of new medicines that fill significant therapeutic gaps by harnessing the vast computational power of the cloud and the ever-increasing amounts of drug discovery data by applying proprietary artificial intelligence algorithms. Numerate’s drug design platform combines advances in computer science and statistics with traditional medicinal chemistry approaches to overcome major challenges in small molecule drug discovery and significantly accelerate candidate selection and optimization. For more information, visit www.numerate.com.

Mission Statement

CUBRC’s mission is to combine innovative ideas and state-of-the-art technology to help solve some of the most critical and challenging problems facing our Defense, Intelligence and Homeland Security communities.

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