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19 July, 2022 - 14:28 By Tony Quested

RxCelerate launches nextgen ML-enabled small molecule discovery platform

Life science innovator RxCelerate – a Cambridge influencer on both sides of the Atlantic – has unveiled a new, next generation small molecule discovery platform.

RxNfinityTM leverages machine learning, in silico structure modelling and combinatorial chemistry in a novel workflow that offers significant advantages over the current generation of tools to identify small molecule drugs against a wide range of protein targets.

RxCelerate CEO Jill Reckless said: “Today we are launching a small-molecule discovery technology that is a step beyond anything available to our competitors, including the largest pharmaceutical companies.

“In the same way our GalaxyTM antibody discovery platform took the process of discovering novel antibody therapeutics to a new level, so RxNfinityTM represents a new apex for speed and efficiency in small-molecule drug discovery.”

RxNfinityTM is the brainchild of star in silico discovery chemist Jon Heal, EVP at ProsaRx the computational drug discovery unit at RxCelerate. 

After almost two years hard work and a large investment in new computational infrastructure, Heal has delivered a step change in quality of hits he can deliver. 

“The problem with all existing chemical space libraries,” explains Heal, “is the sheer diversity of possible molecules – there are more synthetically- tractable small molecules than atoms in the universe. 

“Even the largest, such as the Merck MASSIV library has ‘only’ 1020 molecules in it, representing a drop in the ocean compared to all possible molecules. 

“As a result, identifying high quality initial hits against a given target is challenging especially as these large spaces are only being searched by 2D similarity or related methods requiring knowledge of existing active compounds before you begin. For a novel target how do you get started?”

RxNfinityTM, by contrast, moves the goalposts not by increasing the size of library (although it is as large as any chemical space out there), but by enriching its composition for likely hits. 

“As the size of the library scales, so does the computational challenge,” says Heal, “so improving the outcome by sheer brute force soon becomes intractable. So we turned to emerging machine learning technology to make our chemical space smarter rather than just larger.”

In addition to designing and implementing the AI-based workflows, RxCelerate has made a large investment in state-of-the-art computing infrastructure to run the modelling. 

Heal added: “We are also delighted to have signed an agreement with Newcastle University to access the ROCKET HPC service, as well as scalable cloud computing resources – guaranteeing access to intensive processor power needed to deliver RxNfinityTM at scale.”

David Grainger, Executive Chairman at RxCelerate, is thrilled by the advance. He said: “This new concept of dynamic chemical spaces is transformative. The ability to generate tractable bespoke libraries on the fly for each target is delivering better hits than even the largest static spaces. 

“Better still, our vision is to make the very best technologies available to everyone on a fee-for-service basis, allowing anyone with a good idea to reduce it to practice. WithRxNfinityTM small-molecule discovery just got easier.”

RxCelerate, founded in Cambridge in 2012, has grown rapidly to become one of the leading providers of drug development services in the UK. It operates a unique model, providing capabilities to discover and develop drugs for clients, designing as well as executing every aspect of the R & D plan.

The company offers a wide range of services. The biology team specialises in in vivo pharmacology, offering proprietary models of wide range of human diseases, as well as complex cell-based assays. 

The chemistry team provides medicinal chemistry, including in silico screening, and synthesis that integrates seamlessly with the in vitro testing capability. 

A dedicated team designs the optimum discovery or development strategy for each project, as well as integrated program management. By working closely together, these teams can deliver pharma-grade drug product candidates at a fraction of the cost of traditional approaches.

RxCelerate has more than 60 employees and consultants based in 25,000 sq ft of premium lab and office space at Babraham Research Campus and has offices in Boston and San Francisco – key life sciences corridors in the US.

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