Machine learning model helps characterize compounds for drug discovery

chemical
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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New 3-D model of a DNA-regulating complex in human cells provides cancer clues — ScienceDaily

Scientists have created an unprecedented 3-dimensional structural model of a key molecular “machine” known as the BAF complex, which modifies DNA architecture and is frequently mutated in cancer and some other diseases. The researchers, led by Cigall Kadoch, PhD, of Dana-Farber Cancer Institute, have reported the first 3-D structural “picture” of BAF complexes purified directly from human cells in their native states — rather than artificially synthesized in the laboratory -providing an opportunity to spatially map thousands of cancer-associated mutations to specific locations within the complex.

“A 3-D structural model, or ‘picture,’ of how this complex actually looks inside the nucleus of our cells has remained elusive — until now,” says Kadoch. The newly obtained model represents “the most complete picture of the human BAF complex achieved to date,” said the investigators, reporting in the journal Cell.

These new findings “provide a critical foundation for understanding human disease-associated mutations

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Mathematician refines model of predator-prey relations in the wild

RUDN University mathematician refined the model of predator-prey relations in the wild
The traditional mathematical model of predator-prey relations in the wild does not take into account indirect nonlocal interactions. However, according to a mathematician from RUDN University, they affect the dynamics of predators and prey in a system, and the nature of this effect is sensitive to the initial conditions. Credit: RUDN University

The traditional mathematical model of predator-prey relations in the wild does not take into account indirect nonlocal interactions. However, according to a mathematician from RUDN University, they affect the dynamics of predators and prey in a system, and the nature of this effect is sensitive to the initial conditions. An article about his work was published in the Communications in Nonlinear Science and Numerical Simulation journal.


Ecologists use mathematical models of ecosystems to understand their structure and predict their development. Predator-prey is one of the basic models of this kind. With its help scientists can for instance calculate

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Mid-sized ‘iPhone 12’ predicted to be best-selling model, says Ming-Chi Kuo

Apple will sell more units of the “iPhone 12” than any other from the 2020 refresh, according to TF Securities’ analyst Ming-Chi Kuo, with the 6.1-inch model expected to make up around 40% of shipments at launch.

Two days ahead of Apple’s “Hi, Speed” event, where it is anticipated to launch four new models of iPhone, analyst Ming-Chi Kuo has offered predictions for the new models in a note to investors. According to Kuo, the standard “iPhone 12” will be the highest-selling of the four.

Kuo’s shipment predictions put the other three models, the “iPhone 12 mini,” the “iPhone 12 Pro,” and the “iPhone 12 Pro Max” at having a 20% allocation each of total shipments. The remainder, 40%, would be allocated to the “iPhone 12” by default.

In the note, seen by AppleInsider, Kuo believes the compact 5.4-inch “iPhone 12 mini” will be the cheapest

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California Town Tests New Model for Microgrids

In California’s Salinas Valley, the small city of Gonzales is planning a $70 million microgrid to provide a business park with round-the-clock reliable power at cheaper than utility rates, and overcome a grid upgrade bottleneck that would otherwise stifle its economic development plans. 

If it works, the unusual combination of a newly formed municipal utility, large electricity customers as anchor tenants, and a microgrid developer to fund and manage the solar, battery and natural-gas-powered system could provide a new statewide model for towns and cities looking for reliable and clean energy options. 

That’s how Brian Curtis, CEO of Concentric Power, views the Gonzales Agricultural and Industrial Microgrid project. The “multi-customer municipal utility energy services agreement” announced this week could solve many of the more complex barriers to microgrid development in California, he said. 

“It leapfrogs some of the barriers and challenges that have been experienced in the market, not the

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Tesla Model 3 Price Too High? Dirt-Cheap Used Electric Cars Can Be Good Deals

The used EV has arrived.

It was only nine years ago that the first won’t-break-the-bank electric cars arrived.

Those non-Tesla EVs — like the Nissan Leaf and Chevy Volt — weren’t priced at $80,000 like the Model S and the first- and second- generations of those cars have been hitting the used car market over the last several years.

And with a Long Range 2020 Tesla Model 3 starting at about $47,000, “dirt cheap” for an EV is anything under $20,000.

A couple of the better sites for used EVs are MYEV and CarGurus.

Most of the used EVs cited below are first- and second-generation electrics that were sold roughly between 2011 and 2017.

Note: all prices are based on a used vehicle

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North Carolina vs. Virginia Tech odds, line: 2020 college football picks, predictions from model on 20-3 run

The No. 8 North Carolina Tar Heels will host the No. 19 Virginia Tech Hokies on Saturday at noon ET in an ACC battle at Kenan Memorial Stadium. Both programs are off to 2-0 starts on the season by are 1-1 against the spread in those two games. This is the 42nd all-time meeting between the two teams and Virginia Tech has a comfortable 24-11-6 edge in the series.

However, the Tar Heels appear to be turning the corner in their second season under Mack Brown and these teams put on a show in 2019 with Virginia Tech winning a 43-41 shootout. This time around, the Tar Heels are four-point favorites with the over-under for total points at 58.5 in the latest North Carolina vs. Virginia Tech odds from William Hill. Before making any Virginia Tech vs. North Carolina picks, check out the college football predictions from the SportsLine Projection

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UTEP vs. Louisiana Tech odds, line: 2020 college football picks, Week 6 predictions from advanced model

A Conference USA battle is on tap between the Louisiana Tech Bulldogs and the UTEP Miners at 7:30 p.m. ET on Saturday at Joe Aillet Stadium. Louisiana Tech is 2-1 overall and 1-0 at home, while UTEP is 3-1 overall and 1-1 on the road. Louisiana Tech enters Saturday’s showdown with a 12-3 record in its last 15 games. UTEP, meanwhile, is just 2-18 in its last 20 games on the road.

The Bulldogs are favored by 14-points in the latest Louisiana Tech vs. UTEP odds from William Hill, and the over-under is set at 53.5. Before entering any UTEP vs. Louisiana Tech picks, you’ll want to see the college football predictions from the advanced computer model at SportsLine.

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

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Louisville vs. Georgia Tech odds, line: 2020 college football picks, predictions from proven model on 20-3 run

The Georgia Tech Yellow Jackets aim to snap a two-game losing skid when they host the Louisville Cardinals on Friday evening. Georgia Tech opened the season with a strong win over Florida State, but the Yellow Jackets suffered back-to-back losses before an open date last week. Louisville’s journey has been similar, with a season-opening win over Western Kentucky before losses to Miami (FL) and Pittsburgh in ACC play. 

Kickoff is scheduled for 7 p.m. ET. William Hill lists the Cardinals as five-point road favorites in Atlanta, down half a point from the opener, in the latest Louisville vs. Georgia Tech odds. The over-under is set at 65. Before making any Georgia Tech vs. Louisville 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

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Apple iPhone 12 Launch: Pricing, Model Specs Leak Out Ahead of Event

Apple is expected to unveil the iPhone 12 next week but details supposedly spilling the beans on the tech giant’s forthcoming first-ever 5G phones have emerged on social media.

A user on China’s Weibo with the handle “Kang” on Friday posted info allegedly revealing pricing and specifications for four new Apple smartphones — the iPhone 12, iPhone 12 Pro, iPhone 12 Pro Max and iPhone 12 mini — as well as a new cheaper HomePod mini smart speaker, as spotted by MacRumors.

The caveat: The info is unconfirmed and may not fully square with what Apple actually announces at its launch event, slated for Oct. 13. It’s not clear how Kang came by the details. That said, according to AppleTrack, whoever Kang is has a good track record of predicting Apple announcements, including accurately reporting several of the company’s announcements from this year’s WWDC and the new iPad Air model

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