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Machine learning model helps characterize compounds for drug discovery

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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 of the decisions that are made by the algorithm, and new methods are not typically used to do blind experimental tests to see if the proposed models are accurate for use in a chemical laboratory.

“We have addressed both of these items for a methodology that is isomer selective and extremely useful in chemical sciences to characterize complex mixtures, identify chemical reactions and drug metabolites, and in fields such as proteomics and metabolomics,” Chopra said.

The Purdue researchers created statistically robust machine learning models to work with less training data—a technique that will be useful for drug discovery. The model looks at a common neutral reagent—called 2-methoxypropene (MOP) – and predicts how compounds will interact with MOP in a tandem mass spectrometer in order to obtain structural information for the compounds.

“This is the first time that machine learning has been coupled with diagnostic gas-phase ion-molecule reactions, and it is

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Gutenberg Technology Helps Cengage Accelerate Digital-First Content Disruption in Higher Education

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Content Platform Provider Supports eReader capabilities for Cengage Unlimited’s library of 14,000 eTextbooks

Gutenberg Technology (GT), provider of the premier end-to-end content management platform, today announced its partnership with Cengage, an education and technology company and the largest US-based provider of teaching and learning materials for higher education, to bring eTextbooks and study tools to millions of college students across the U.S. GT’s publishing platform, has aided Cengage in rapidly bringing its content library to market, hosting more than 14,000 eTextbooks that are available to Cengage subscribers.

Through this partnership, GT helps support the content engine behind several product offerings within Cengage Unlimited, the first all-access subscription service for the college textbook and course materials market, which has helped more than 2.2 million college students save more than $200 million on textbooks and course materials. Cengage leverages the power of GT’s authoring tool to transform static text, media, and assessments into learning objects that can be tagged and reused in learning environments, on any device. For Cengage, this means a streamlined way to digitize and distribute content, rapidly delivering it into the hands of learners.

“We know digital is the preferred method of delivery for today’s higher education students, not only because of cost savings but thanks to the accessible and interactive nature of digital learning content,” said Gjergj Demiraj, CEO, GT. “Cengage has been a partner with Gutenberg for many years and has disrupted the educational publishing market with its Netflix-like model of materials delivery. This model, supported by our content management technology, not only improves access to eLearning but paves the way for new revenue models in education publishing.”

Cengage continues to develop digital-first products to further enhance learning. Most recently, Cengage announced its Cengage Unlimited eTexbook Subscription.

“Our strategic partnership with Gutenberg Technology has allowed

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Chris Hemsworth helps reintroduce Tasmanian devils to Australia for first time in 3,000 years

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Actors Chris Hemsworth and Elsa Pataky worked with wildlife conservation group Aussie Ark to help release a group of Tasmanian devils on Australia’s mainland. 


Aussie Ark

Marvel actor Chris Hemsworth joined conservationists at Aussie Ark for a historic moment in his homeland of Australia, where they reintroduced the Tasmanian devil to the mainland for the first time in an estimated 3,000 years.

Leave it to Thor to help bring back Tasmanian devils to Australia. 

Hemsworth and his wife and actress Elsa Pataky helped release a group of 11 Tasmanian devils into a 1,000-acre wildlife sanctuary at Barrington Tops National Park in New South Wales on Sept. 10, as part of a crucial effort to restore the endangered species to its former habitat. 

“We laid some traps to catch the devils, and then we’re releasing them out into the wild,” Hemsworth said in a YouTube video posted on Monday.

Twenty-six Tasmanian devils will be released this year in total, with 20 more Tasmanian devils planned to be released into the sanctuary in 2021.  Each animal being released has on a radio collar so scientists can check up on them and see how the devils are interacting with other wildlife living at the sanctuary.

Tasmanian devils usually bring to mind the Looney Tunes cartoon character that’s always in a constant state of spinning very fast, while salivating looking for food. Unlike their pop culture depictions, Tasmanian devils are the world’s largest surviving marsupial carnivore that looks more like a small dog than a ravenous monster.

Tasmanian devils usually measured around two feet (60 cm) long and weigh around 18 pounds (eight kg).

For the past 10 years, Aussie Ark has

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Best Game of Gio Urshela’s Career Helps Yankees Eliminate His Former Team

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After spending the first nine years of his professional baseball career within the Indians organization, Gio Urshela was designated for assignment by Cleveland on May 4, 2018.

Over two years later, Urshela got his revenge.

Between a go-ahead grand slam at the plate and a game-saving double play at third base, Urshela was instrumental in the Yankees’ 10-9 series-clinching victory over the Indians. 

“That was the one of the best games I’ve ever played in my life,” Urshela said.

As the Bombers celebrated at Progressive Field, moving on to face the Tampa Bay Rays in the American League Division Series, Urshela’s former club began to pack its bags for a long offseason. 

That’s exactly what Urshela went through back in 2017, when the Yankees eliminated his Indians in the ALDS. This time, his contributions were instrumental in a Bombers victory.

“Gio was probably the star of the game, amongst the many big time performances,” Yankees manager Aaron Boone said after the four hour and 50 minute marathon, the longest nine-inning game in Major League Baseball history.

Down three runs in the fourth inning, the Bombers loaded the bases, chasing right-hander Carlos Carrasco from the game in favor of lights-out reliever James Karinchak. That’s when Urshela stepped up to the plate.

New York’s rising star pounced on a full-count offering, sending a Karinchak fastball 432 feet and over the wall in left-center field. It was the first postseason grand slam by a Yankees third baseman in franchise history.


[I was] trying to get a pitch to hit,” Urshela said. “It went to a three-two count. Trying to put the ball in play, capitalize on anything in there. Thank God I got the homer.”

Urshela knew it was gone as soon as it left his bat, emphatically flipping his bat and