For chemists, finding the best molecule for a particular application is like looking for a needle in a haystack. With millions of compounds to choose from, chemists often have to rely on intuition when trying to solve complex problems involving chemical processes.
Dow Chemical, an American multinational company, was working with pulp and paper manufacturers with the goal of improving chemical process inefficiencies to produce better, safer pulp yields. . But to achieve that narrow goal, Dow needed a more rapid and thorough method for identifying candidate molecules. to leverage CAS SciFinder, which is optimized to find chemical molecules from an electronic catalog of over 200 million compounds unlike popular search engines. .
The resulting project, SmarthSearch, earned Dow’s 2023 CIO 100 Award List for IT Leadership and Innovation and is now enabling thousands of Dow chemists to find the molecules they need in minutes. It is
“This is why we went down the path of finding a faster way to search for molecules through databases. One Nathan Wilmot said. “Innovation here was previously [chemists] It relied heavily on intuition and catalog browsing to identify molecules. ”
SmartSearch for Dow allows Dow chemists to narrow down “chemical, physical and commercial availability” very quickly. [of molecules, as well as the] Within minutes, we can get the health and safety properties of a molecule or set of molecules that might fit a particular application,” he says.
For example, in the Pulp Pilot, using CAS SciFinder, Dow identified a set of 8-12 safer, more sustainable molecules as potential candidates to replace existing materials that manufacturers were trying to replace. I was able to.
Dow has since narrowed its pool down to two to four molecular options, and plans to commercialize one within the next year or two, says Wilmot. “It saves a lot of experiment time and dramatically accelerates research.”
A partnership based on chemistry
Founded in 1903 as a resource for chemists worldwide, the Chemical Abstract Service is a registry containing over 200 million substances indexed and curated from a variety of sources, including patents and proceedings, according to CAS. The book’s “manager”. publicist.
According to Venki Rao, CTO of CAS, Smart Search for Dow is a custom search engine that uses CAS SciFinder’s proprietary search technology and platform with a “knowledge graph” of over 2.5 billion entities and over 2 billion chemical relationships. It’s a project.
That content is powered by the latest natural language processing (NLP) and neural network-based relevance technology, Rao said. Through the coupling of the platform with new AI technologies “added” to the existing platform, Dow offers new capabilities to enhance research and development. Achieve your next-generation business goals.
Dow has partnered with CAS for many years, but approached the company for a deeper collaboration that would bring together their respective strengths to create Dow’s Smart Search, Dow’s Wilmot said. AI in R&D, but the possibilities (business and science) can be life-changing.
There are millions of molecules out there and finding molecules with unique uses (connecting the right molecule to the right use) never existed before using digital tools and has a significant impact on Dow’s business. says Wilmot.
“We have been working closely with them in 2019-2020, especially as an innovation partner in this area. [CAS] We changed our business model and started having a service organization,” says Wilmot. “They have done a great job working with us in this area and beyond.”
The next step in computational chemistry
Dow’s 3,800 chemists continue to build their own chemical database, expanding it with CAS’s molecular modeling to further accelerate research in other areas and create “better than we could have done otherwise.” You can make decisions,” says Wilmot.
SmartSearch for Dow is now used in many projects across Dow’s plastics, silicones and polyurethanes businesses, as well as many industrial solutions, said the IT Director. At Dow, there are always 10 he to 12 people working on joint solutions.
“Instead of a needle in a haystack [approach], SmartSearch allows us to find the best molecules based on the data we have,” says Wilmot. “We offer this to all researchers to find the best available target – the most sustainable, cost-effective, high-performance, high-value materials – as quickly as possible to gain a competitive advantage. you can get it.”
It was born out of what Wilmot describes as “a cool collaboration between our IT organization and external partners,” and as it scaled, Dow became more efficient and sustainable, helping industrial and agrochemicals grow. , catalysis, and potential impact on pharmaceuticals, he says. Discovery, and other areas, including identifying alternatives to replace problem materials, as is the case with pulp and paper manufacturers. “It’s an important part for us.”
