Tag: compounds

Machine learning model helps characterize compounds for drug discovery

Credit: CC0 Public Domain

Tandem mass spectrometry is a powerful analytical tool used to characterize complex mixtures in drug discovery and other fields.

Now, Purdue University innovators have created a new method of applying machine learning concepts to the tandem mass spectrometry process to improve the flow of information in the development of new drugs. Their work is published in Chemical Science.

“Mass spectrometry plays an integral role in drug discovery and development,” said Gaurav Chopra, an assistant professor of analytical and physical chemistry in Purdue’s College of Science. “The specific implementation of bootstrapped machine learning with a small amount of positive and negative training data presented here will pave the way for becoming mainstream in day-to-day activities of automating characterization of compounds by chemists.”

Chopra said there are two major problems in the field of machine learning used for chemical sciences. Methods used do not provide chemical understanding

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Scientists predict new, hard, and superhard ternary compounds

Scientists predicted new hard and superhard ternary compounds
Ternary phase diagram of the W-Mo-B system at 0 K. Credit: A. Kvashnin et al./Chemistry of Materials

Scientists from the Skolkovo Institute of Science and Technology (Skoltech), Institute of Solid State Chemistry and Mechanochemistry (ISSC SB RAS), Pirogov Medical University and Yerevan State University have predicted new hard and superhard ternary compounds in the tungsten-molybdenum-boron system using computational methods. Their research was published in the journal Chemistry of Materials.

According to Alexander Kvashnin, a senior research scientist at Skoltech and a co-author of the paper, the study is a natural follow-on to previous extensive research into binary systems. In pursuit of new materials, the scientists had to create a more complex system by adding a third element, which resulted in strongly altered properties and new compounds. These changes were the focus of interest for the scientists.

The team predicted the structure of potentially superhard ternary compounds in the W-Mo-B system

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