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Atomwise and Enamine to Advance Pediatric Oncology With the World’s First and Largest Ten Billion Compound Virtual Screen

Atomwise announced the launch of a ten billion compound AI-powered virtual drug screening initiative, the 10-to-the-10 program, in collaboration with Enamine, the world’s largest chemical supplier. The initiative aims to dramatically increase the discovery of safer small molecule drugs to treat pediatric cancers.

Atomwise will use its patented AI virtual screening technology to evaluate the binding of billions of drug-like molecules to cancer target proteins, and Enamine will provide support and access to a virtual library of ten billion small molecule compounds. The research will be directed by the needs of innovators in cancer research at leading universities.

Cancer is diagnosed in more than 15,000 children and adolescents each year. Many cancers do not have effective treatments and for those that do, it is estimated that 80% have serious adverse effects that impact long-term health. Therefore, new oncology drugs are needed. The 10-to-the-10 program will search for novel drug candidates by looking at billions of compounds that have never been examined in any drug discovery program. The initiative maximizes the opportunity to develop drugs for novel target proteins to inhibit cancer growth and metastasis. By evaluating truly novel and structurally distinct compounds, the initiative also dramatically increases the likelihood of developing new drugs for existing targets, with less adverse effects. The enormous screen in the 10-to-the-10 program is possible because of a confluence of technologies: accurate and rapid structure-based drug development with Atomwise’s AI algorithms, scalable cloud computing innovations, and large virtual libraries like Enamine’s REAL (readily accessible) database of compounds that can be synthesized quickly.

“Many of our partners have successfully identified early drug candidates, including submicromolar hits, by screening only ten million compounds with our AI virtual screening platform,” says Abraham Heifets, CEO and co-founder of Atomwise.

“We’ve barely scratched the surface of what is possible – imagine what will be found when we screen a chemical library that is a thousand times larger.”

With Atomwise, partners have reported early preclinical success rates more than twice the industry standard. Additionally, average hit rates with Atomwise’s AI technology are reported to be a hundred times greater than with traditional screening technologies for comparably difficult targets. Screening hundreds of millions of molecules has already been shown to deliver drugs a thousand times more potent than those found using standard sized libraries – an improvement that could take years to deliver using traditional methods.

Ten billion compounds will provide researchers with many more starting points for drug discovery. Researchers no longer need to sift through the same sets of compounds that have been repeatedly screened in cancer research. With the 10-to-the-10 program, researchers will be able to efficiently test a large and diverse set of compounds, which enables the early identification of solutions to potential roadblocks in drug development. The initiative aims to not only increase the rate of success but also to raise the bar for success and advancement at each step of drug development and to shorten the time needed for preclinical drug discovery. Dr. Pengda Liu at the University of North Carolina Lineberger Comprehensive Cancer Center, who has had success with Atomwise’s AIMS Awards, is hoping to take advantage of this program to advance his research.

“In collaboration with Atomwise, we’ve already found a few inhibitors in just one round of screening. Expanding the chemical space to ten billion could be an absolute game changer for this research,” says Dr. Liu.

The results of this program are to be published in peer-reviewed journals