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Computational tools and new strategies make drug discovery more efficient


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The chemical industry has only scratched the surface of possible molecules that could be used as medicine, which is unimaginably greater than the number of stars in the universe. To make navigating this vast chemical space more manageable, researchers are using new computer tools that make the process cheaper and more efficient, according to a cover story in Chemical and technical news

Drug researchers traditionally rely on high-throughput screening, which tests small series of compounds against a target, writes senior editor Laura Howes. This method relies on finding more molecules to test, and it can be time consuming and costly. To meet the need for more molecules, companies are expanding their physical and virtual libraries of compounds. Companies with large virtual composite catalogs keep smaller molecule fragments on hand that can be used as building blocks for larger molecules. When a customer orders a compound from these libraries, the supplier assembles it from the building blocks on-demand, based on chemical and experimental data.

Using increased computing power and the massive effort chemists have put in to code chemistry into computers, researchers have taken advantage of computational technology, using algorithms and newer technologies, such as artificial intelligence and machine learning. By optimizing screens with computing power and combining screening technologies, researchers can be more strategic, limiting the enormous possibilities of connections to be tested. While a drug found using these methods is not yet on the market, experts say this field is poised for growth based on the amount of time and money the industry invests in these efforts.

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More information:
Hunting for drugs in the chemical room, Chemical and technical news (2022). cenm.ag/drugs-hunting

Provided by American Chemical Society

Quote: Computing Tools and New Strategies Make Drug Discovery More Efficient (2022, June 30) Retrieved June 30, 2022 from https://phys.org/news/2022-06-tools-strategies-drug-discovery-efficient.html

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