Inspired Chemistry™ platform eliminates manual chemical synthesis as a key bottleneck in drug discovery with automated high-throughput, multi-step synthesis to enable more complex and diverse small molecules, including those designed by AI, to be made and tested

DeepCure, a leader in discovering novel therapeutics powered by AI and automation, announced today that its Inspired Chemistry™ platform had achieved a breakthrough in chemical synthesis. In a demonstration study, the platform synthesized nirmatrelvir and 56 analogs in parallel using a robot-driven workflow. The Inspired Chemistry™ platform, which is available to early access partners, is expected to drive further innovation in drug discovery by enabling researchers to rapidly synthesize and test more diverse and complex molecule designs.

Small molecule drug discovery still depends on molecules that are handmade by chemists. However, the high cost and long timelines of manual synthesis limit the number of molecules that drug discovery researchers can purchase and test. These limitations stifle innovation and optimization, and therefore chemists have tried to automate synthesis for decades. Attempts to date have fallen short on chemical diversity, complexity, throughput, or cost.

“We are in a new golden age for drug discovery with exciting opportunities to identify small molecules for novel mechanisms and target classes,” said Kfir Schreiber, CEO, DeepCure. “Yet, to truly harness this potential, we require a wealth of experimental data to inform the design of these new molecules. Automated synthesis is imperative to quickly and cost-effectively test thousands of molecules to explore diverse chemical spaces, understand new structure-activity relationships, and optimize efficacy and safety.”

The Inspired Chemistry™ platform is designed to automate the simultaneous synthesis of thousands of molecules with complex characteristics, such as multiple chiral centers. For example, nirmatrelvir (Paxlovid), which features six chiral centers and requires 10 synthetic steps (including five steps of purification), was successfully synthesized. The synthesis yielded 30 mg of the correct stereoisomer of nirmatrelvir at 98% purity, and more than fifty diverse analogs at 1 mg scale. These capabilities are ideal for drug discovery programs that need to rapidly generate diverse and complex chemical matter from a hit or to explore a large chemical space around a lead molecule.

“Our original goal was to liberate AI-based molecule design from the diversity constraints of commercial libraries, and long iteration cycles of outsourced manual chemical synthesis,” said Thras Karydis, CTO, DeepCure. “Our platform makes chemical synthesis an enabler of drug design rather than a barrier. I’m convinced that automated synthesis will not only benefit drug discovery, but thousands of other applications ranging from OLED displays to safer household and agricultural products.”

Inspired Chemistry™ is one of the most advanced chemical synthesis platforms in the world. It offers rapid synthesis of compounds within the United States to accelerate design-make-test-analyze (DMTA) cycles. The platform incorporates hundreds of technical innovations in chemistry automation, software, and process design. DeepCure is filing multiple patent applications and plans to extend its leadership position with additional inventions that expand the complexity, chemical diversity, and throughput of molecules.

About DeepCure

DeepCure was founded by researchers at MIT to accelerate breakthrough therapies using artificial intelligence (AI) and AI-enabling technologies to innovate small molecule discovery. The company is based in Boston, MA, and its engineers, chemists, and biologists closely collaborate to find solutions that will have an enormous impact on patient health. For more information, visit www.deepcure.ai.

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