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Scientists Employing ‘Chemputers’ in Efforts to Digitize Chemistry 

from AI Trends Allison Proffitt

By AI Trends Staff 

A “chemputer” is a robotic method of producing drug molecules that uses downloadable blueprints to synthesize organic chemicals via programming. Originated in the University of Glasgow lab of chemist Lee Cronin, the method has produced several blueprints available on the GitHub software repository, including blueprints for Remdesivir, the FDA-approved drug for antiviral treatment of COVID-19.  

Dr. Lee Cronin, Chair of Chemistry, University of Glasgow

Cronin, who designed the “bird’s nest” of tubing, pumps, and flasks that make up the chemputer, spent years thinking of a way researchers could distribute and produce molecules as easily as they email and print PDFs, according to a recent account from CNBC. 

“If we have a standard way of discovering molecules, making molecules, and then manufacturing them, suddenly nothing goes out of print,” Cronin stated. “It’s like an ebook reader for chemistry.” 

Beyond creating the chemputer, Cronin’s team recently took a second major step towards digitizing chemistry with an accessible way to program the machine. The software enables academic papers to be made into ‘chemputer-executable’ programs that researchers can edit without learning to code, the scientists announced in a recent edition of Science. The University of Glasgow team is one of dozens spread across academia and industry racing to bring chemistry into the digital age, a development that could lead to safer drugs, more efficient solar panels, and a disruptive new industry. 

Cronin’s team hopes their work will enable a “Spotify for chemistry” — an online repository of downloadable recipes for molecules that could enable more efficient international scientific collaboration, including helping developing countries more easily access medications. 

Nathan Collins, Chief Strategy Officer, SRI Biosciences

“The majority of chemistry hasn’t changed from the way we’ve been doing it for the last 200 years. It’s a very manual, artisandriven process,” stated Nathan Collins, the chief strategy officer of SRI Biosciences, a division of SRI International. “There are billions of dollars of opportunity there.” He added, “This is still a very new science; it’s started to really explode in the last 18 months.” 

The Glasgow team’s software includes the SynthReader tool, which scans a chemical recipe in peer-reviewed literature — like the six-step process for cooking up Remdesivir — and uses natural language processing to pick out verbs such as “add,” “stir,” or “heat;” modifiers like “dropwise;” and other details like durations and temperatures. The system translates those instructions into XDL, which directs the chemputer to execute mechanical actions with its heaters and test tubes.  

The group reported extracting 12 demonstration recipes from the chemical literature, which the chemputer carried out with an efficiency similar to that of human chemists.  

Cronin founded a company called Chemify to sell the chemistry robots and software. In May of 2019, the group installed a prototype at the pharmaceutical company GlaxoSmithKline.  

Kim Branson, Global Head of AI and Machine Learning, GSK

“The chemputer as a concept and the work [Cronin]’s done is really quite transformational,” stated Kim Branson, the global head of artificial intelligence and machine learning at GSK. The company is exploring various automation technologies to help it make a wide array of chemicals more efficiently. Cronin’s work may let GSK “teleport expertise” around the company, he stated.  

Researchers at SRI are pursuing their SynFyn synthetic-chemistry system to expedite discovery of selective molecules. Collins recently published related research, Fully Automated Chemical Synthesis: Toward the Universal SynthesizerAutoSyn, “makes milligram-to-gram-scale amounts of virtually any drug-like small molecule in a matter of hours,” he said in a recent account in The Health Care Blog.  

He sees the combination of AI and automation as an opportunity to improve the pharma R&D process. “Progress in AI offers the exciting possibility of pairing it with cutting-edge lab automation, essentially automating the entire R&D process from molecular design to synthesis and testing — greatly expediting the drug development process,” Dr. Collins stated. 

SRI is pursuing partnerships to help accelerate the digitized drug discovery. A recent example is a collaboration with Exscientia, a clinical state AI drug discovery company, to work on integration of Exscientia’s Centaur Chemist AI platform to the SynFini synthetic chemistry system, described recently in a press release from SRI.  

Exscientia applies AI technologies to design small molecule compounds that have reached the clinic. Molecules generated by Exscientia’s platform are highly optimized to satisfy the multiple pharmacology criteria required to enter a compound into the clinic in record time. Centaur Chemist is said to transform drug discovery into a formalized set of moves while also allowing the system to learn strategy from human experts. 

Andrew Hopkins, CEO of Exscientia stated, ”The opportunity to apply AI drug design through our Centaur Chemist system with SynFini automated chemistry offers an exciting opportunity to accelerate drug discovery timelines through scientific innovation and automation.”  

SRI also announced a partnership earlier this year with Iktos, a company specializing in using AI for novel drug design, to use Iktos’ generative modeling technology will be combined with SRI’s SynFini platform, according to a press release from Iktos. The goal is to accelerate the identification of drug candidates to treat multiple viruses, including influenza and COVID-19.  

The Iktos AI technology is based on deep generative models, which help design virtual novel molecules that have all the desirable characteristics of a novel drug candidate, addressing challenges including simultaneous validation of multiple bioactive attributes and drug-like criteria for clinical testing. 

“We hope our collaboration with SRI can make a difference and speed up the identification of promising new therapeutic options for the treatment of COVID-19,” stated Yann Gaston-Mathé, co-founder and CEO of Iktos.  

Read the source articles and information in CNBCScienceThe Health Care Blogpress release from SRI and a press release from Iktos. 


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