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Machine learning model helps characterize compounds for drug discovery

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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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Louisiana vs. Coastal Carolina odds, line: 2020 college football picks, predictions from model on 23-6 run

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As Hurricane Delta blazed a path through the Gulf of Mexico last week, the Sun Belt elected to postpone Saturday’s game between the Louisiana Ragin’ Cajuns and the Coastal Carolina Chanticleers. The game will now be played on Wednesday night at Cajun Field with kickoff scheduled for 7:30 p.m. ET. Both teams are undefeated and Louisiana is ranked No. 21 in the AP Top 25 entering this week after beginning its season with a dominant win at Iowa State.

However, the Chanticleers also dominated a Big 12 team with a win over Kansas in their opener and they’re coming off a 52-23 drubbing of Arkansas State on Oct. 3. The Ragin’ Cajuns are favored by 7.5 points at home in the latest Louisiana vs. Coastal Carolina odds from William Hill. The over-under for total points is set at 58.5. Before making any Coastal Carolina vs. Louisiana picks, check out the college football predictions from the SportsLine Projection Model.

The SportsLine Projection Model simulates every FBS college football game 10,000 times. Over the past four-plus years, the proprietary computer model has generated a stunning profit of over $4,200 for $100 players on its top-rated college football picks against the spread. It is a sizzling 23-6 on top-rated picks through five weeks of the 2020 college football season, returning almost $1,300 in profit already. Anyone who has followed it has seen huge returns.

Now, the model has set its sights on Louisiana vs. Coastal Carolina. You can visit SportsLine now to see the picks. Here are the college football odds from William Hill and trends for Coastal Carolina vs. Louisiana:

  • Louisiana vs. Coastal Carolina spread: ULL -7.5
  • Louisiana vs. Coastal Carolina over-under: 58.5 points
  • Louisiana vs. Coastal Carolina money line: ULL -280, CCU +240
  • ULL: The Ragin’ Cajuns have covered in five

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College football odds, picks, predictions for Week 7, 2020: Proven model backing Ole Miss, Boston College

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The Week 7 college football schedule gets underway early in the week with Coastal Carolina at Louisiana on Wednesday and also features action on Thursday and Friday leading into a loaded Saturday schedule highlighted by No. 2 Alabama vs. No. 3 Georgia on CBS at 8 p.m. ET. The Week 7 college football odds from William Hill give the Tide a 4.5-point edge at home in that showdown. Alabama is just 1-2 against the spread this season, however, while Georgia has covered in two its three games. 

How should you play the Alabama vs. Georgia spread? And which other teams around the nation should you target in your Week 7 college football bets? Before making any Week 7 college football picks, be sure to see the latest college football predictions from SportsLine’s proven model.

The SportsLine Projection Model simulates every FBS college football game 10,000 times. Over the past four-plus years, the proprietary computer model has generated a stunning profit of over $4,200 for $100 players on its top-rated college football picks against the spread. It is a sizzling 23-6 on top-rated picks through six weeks of the 2020 college football season, returning almost $1,300 in profit already. Anybody who has followed it is way up. 

Now, it has turned its attention to the latest college football odds for Week 7 from William Hill and locked in picks for every FBS matchup. Head to SportsLine to see every pick.

Top Week 7 college football predictions 

One of the top Week 7 college football picks the model is recommending: Ole Miss (-4 at William Hill) covers at Arkansas in a 3:30 p.m. ET kickoff on Saturday. The Rebels fell to Alabama in Week 6, but piled up a whopping 48 points as they covered the spread (+24).

Lane Kiffin’s squad needs

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2020 college football picks, predictions from model on 20-3 run

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In a game that was originally scheduled to be held in Baton Rouge, the Missouri Tigers will host the No. 17 LSU Tigers at Faurot Field on Saturday. Kickoff is set for noon ET. The projected path of Hurricane Delta forced the move earlier in the week. The LSU vs. Missouri odds from William Hill swung in a big way as a result. 



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LSU opened as a 20.5-point favorite, but is now listed at -14.5 on the road. The over-under for total points is set at 54. Missouri (0-2) is looking for its first win and cover of the season. LSU, meanwhile, is 1-1 both straight-up and against the spread. Before making any Missouri vs. LSU picks, check out the college football predictions from the SportsLine Projection Model.

The SportsLine Projection Model simulates every FBS college football game 10,000 times. Over the past four-plus years, the proprietary computer model has generated a stunning profit of over $4,200 for $100 players on its top-rated college football picks against the spread. It is a sizzling 20-3 on top-rated picks through five weeks of the 2020 college football season, returning over $1,300 in profit already. Anyone who has followed it has seen huge returns.

Now, the model has set its sights on LSU vs. Missouri. You can visit SportsLine now to see the picks. Here are the college football odds from William Hill and trends for Missouri vs. LSU:

  • LSU vs. Missouri spread: LSU -14.5
  • LSU vs. Missouri over-under: 54 points
  • LSU vs. Missouri money line: LSU -600, Missouri +450
  • LSU: The Tigers have covered in four straight games on artificial turf.
  • MIZZ: The Tigers are 13-6 against the spread in their last 19 home games.

Why LSU can cover

After losing to Mississippi State (+16.5) as a

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Middle Tennessee vs. FIU odds: 2020 college football picks, Week 6 predictions from proven model

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A Conference USA battle is on tap Saturday between the FIU Panthers and the Middle Tennessee Blue Raiders at 4 p.m. ET at Riccardo Silva Stadium. FIU is 0-1, while MTSU is 0-4. The Blue Raiders are 4-0 against the spread in their last four conference games. The Panthers, meanwhile, are 6-0 against the spread in their last six games following a bye week.

The Panthers are favored by six-points in the latest FIU vs. Middle Tennessee odds from William Hill, and the over-under is set at 57. Before you make any Middle Tennessee vs. FIU picks, check out the college football predictions from the SportsLine Projection Model.

The SportsLine Projection Model simulates every FBS college football game 10,000 times. Over the past four-plus years, the proprietary computer model has generated a stunning profit of over $4,200 for $100 players on its top-rated college football picks against the spread It is a sizzling 20-3 on top-rated picks through five weeks of the 2020 college football season, returning over $1,300 in profit already. Anyone who has followed it has seen huge returns.

Now, the model has set its sights on Middle Tennessee vs. FIU. You can visit SportsLine now to see the picks. Here are the college football odds from William Hill and trends for FIU vs. Middle Tennessee:

  • Middle Tennessee vs. FIU spread: FIU -6
  • Middle Tennessee vs. FIU over-under: 57 points
  • Middle Tennessee vs. FIU money line: FIU -215, Middle Tennessee +180

What you need to know about Middle Tennessee

The Blue Raiders were close to their first victory of the season, but allowed a game-clinching touchdown to Western Kentucky with six minutes remaining in a 20-17 loss. Asher O’Hara threw a 2-yard TD pass to CJ Windham with just over two minutes remaining, but a Middle Tennessee onside

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