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Algorithm Helps Scientists Decipher How Drugs Work Inside the Body

From Drug Discovery & Development, Algorithm Helps Scientists Decipher How Drugs Work Inside the Body:

Researchers at Columbia University Medical Center (CUMC) have developed a computer algorithm that is helping scientists see how drugs produce pharmacological effects inside the body. The study, published in the journal Cell, could help researchers create drugs that are more efficient and less prone to side effects, suggest ways to regulate a drug’s activity, and identify novel therapeutic uses for new and existing compounds.

…The method involves creating a computational model of the network of protein interactions that occur in a diseased cell. Experiments are then performed to track gene expression changes in diseased cells as they are exposed to a drug of interest. The DeMAND algorithm combines data from the model with data from the experiments to identify the complement of proteins most affected by the drug. …

The study’s senior author notes that the process “could accelerate the drug discovery process and reduce the cost of drug development by unraveling how new compounds work in the body.” Read more here.

alternative toxicity testing computational toxicology databases

Advancing Species Extrapolation: EPA’s “Sequence Alignment to Predict Across Species Susceptibility” | Science

…SeqAPASS provides us with a fast, efficient screening tool. Using it, we can begin to extrapolate toxicity information from a few model organisms (like mice, rats, zebrafish, etc.) to thousands of other non-target species to evaluate potential chemical susceptibility.

SeqAPASS provides an example of how EPA Chemical Safety for Sustainability researchers are leading the effort to usher in a new generation of toxicology practices that aspire to reduce the number of animals used, decrease costs, and increase the efficiency of chemical toxicity testing. The 21st century chemical toxicity testing strategy incorporates these ideals and has given rise to adverse outcome pathway (AOP) development and rapid, high-throughput chemical screening programs such as EPA’s ToxCast program.

Read more on the EPA’s science blog: Advancing Species Extrapolation: EPA’s “Sequence Alignment to Predict Across Species Susceptibility” | Science.

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New Chemical Lists Information System (CheLIST)

The European Union Reference Laboratory for Alternatives to Animal Testing (EURL ECVAM) released a new search tool, the Chemical Lists Information System (CheLIST), to help researchers determine if a chemical has ever been used in a research or validation study.  To develop and validate new non-animal alternative toxicity tests, researchers need to test a method’s performance with “reference” chemicals, or group of chemicals that have already been well-characterized.  The availability of extensive libraries of such reference chemicals – thoroughly characterized and tested – can speed up the development of non-animal toxicity test methods by providing many benchmarks against which the method’s findings can be compared.  There is undoubtedly a wealth of such chemical information scattered throughout published scientific literature and in various public and private databases, but these sources are difficult and time-consuming for researchers to access and interpret.  CheLIST is the EURL ECVAM’s first effort to consolidate chemical information in a central database with a user-friendly interface.  A Joint Research Centre (JRC) announcement describes CheList as being “in its infancy” at present, but notes that it will grow as its developers continue to search for and curate content.  To learn more about CheList, see the JRC’s announcement, or explore the database here.

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