A CNBC News item announced a digital chemistry breakthrough that may revolutionize the entire drug industry. The chemists at Glasgow University’s Cronin Lab have created software that sends out instructions that are easily understood by a robot. For example, the instructions may be recipes for molecules. The software translates the “recipe,” and the robot follows the instructions and creates the molecule.
Note that there are more than a century’s worth of instructions to create molecules that are written by and for humans. One of the researchers commented that chemistry, for the most part, has not changed over the last two hundred years.
Professor Lee Cronin is the chemist who designed the chemputer, one of a dozen at the Glasgow lab. Professor Cronin wrote the code for remdesivir on one of the chemputers.
Professor Cronin describes the key to his program as a chemical description language. Another word for it is XDL, with the “X” representing “kai”. He explains that XDL can be considered having the same value to the chemputer as HTML has to a browser. Both give instructions to the machine.
The professor has been involved with the creation of the program for years. His goal has been to produce molecules as easily as producing an email.
The United States Government
Most of the world’s supply of the antiviral drug remdesivir has been purchased by the United States government. The government made a commitment to have the COVID-19 drug available by the latter part of October 2020. This was intended to meet international demand.
All this while, the digital instructions that would develop the four-hundred-atom molecule are waiting at an online software storage unit called Github, home to fifty million developers who build software together.
A batch of the molecules can be created, with the right hardware, by simply pushing a button.
The field is getting crowded, as Dr. Cronin’s group is only one of many who are rushing to move their chemistry platforms into the digital age. This will mean similar groups throughout the industry leading to things like improved solar panels, drugs that are safer, and an entirely new industry.
Heading to the Next Level
Professor Cronin and his team are now at the next level, heading towards digitizing chemistry using the machine to program.
The team recently reported their results in the journal Science. The software they developed can turn academic writing into chemputer programs. Researchers can easily edit the programs without having to learn to code.
Professor Cronin’s team has high expectations of downloadable recipes, stored in a repository, for molecules that will assist developing countries:
- to have access to medications
- promote worldwide scientific collaboration, and even
- offer support to space exploration
Nathan Collins, who is working on an unrelated project, commented that the potential for the industry amounts to billions of dollars worth of opportunity.
And then there is MIT. The company is partnering with over one dozen companies in an effort to improve its molecule-predicting algorithms. In fact, some of the companies are already using the software.
In addition, the Cronin team has created SynthReader, a software that will scan a chemical recipe similar to the one for remdesivir.
The instructions are translated into XDL, which results in mechanical actions by the chemputer. One advantage for the chemists is that they will be using plain language to edit the program.
This will allow researchers to use the machine with minimal training. It will also allow the researchers to use their background in chemistry to identify errors in the code. But a human will still be needed to handle crashes in the chemputer.
The researchers tested the system using twelve demonstration recipes taken from chemical literature e.g. the anesthetic lidocaine. Overall, the chemputer worked as efficiently as human chemists.
Another effort by Professor Cronin is Chemify. The company sells chemistry robots and the XDL program. The group has already installed a prototype for GlaxoSmithKline, a major pharmaceutical company.
Although Chemify is not considered to be a sophisticated chemistry platform, it is easy to access. When a chemist has developed a molecular recipe, it will no longer be necessary to write a report. They will simply click on the share button. Yet some of its functions are the same as those that have been used by chemists for centuries.
Speeding Up Discovery
People in the industry agree that a considerable amount of downtime occurs while waiting for chemists to turn atoms into unique configurations. The goal now is to speed up molecule discovery. To create smarter software that will instruct the robots to make the molecules.
Many people believe that the answer will be found in machine learning.
Professor Cronin and others say that now that they have machines that take the place of word processors and printing presses, chemists will be able to spend more time composing and less time recreating. That translates to less downtime for everyone.
There is no plan to replace chemists. The intent is to give chemists the wherewithal to utilize the chemistry and to have more opportunity to be creative.