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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Star Trek: Discovery jumps past canon into strange new worlds

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The starship Discovery isn’t in the best place at the beginning of the new season. 


CBS All Access

Star Trek: Discovery’s second season ended with the crew of the USS Discovery jumping 930 years into the future. It was a blind leap into the unknown, with no guarantee of safety or even sentient life. For the crew, that meant leaving behind friends and family nearly a millennia in the past. 

For viewers, this might be the best thing that’s happened to Discovery, which premieres on Thursday on CBS All Access (Disclosure: CBS All Access is owned by ViacomCBS, which also owns CNET).

The show has spent its first two seasons tip-toeing and contorting itself around different aspects of Trek lore, from Michael Burnham’s (Sonequa Martin-Green) relationship with foster brother Spock (Ethan Peck) and father Sarek (James Frain) to the question of bald Klingons and why we had never heard

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Discovery of synchronous firefly population expected to draw more visitors to Watoga |

West Virginians through the generations have marveled at the intermittent flashes of light that take place in the night skies of late spring and summer, as swarms of fireflies emerge from the ground to perform their annual bioluminescence-enhanced mating ritual.

While such displays can be spectacular, particularly if large populations of fireflies are involved, imagine viewing a light show created by thousands of lightning bugs all flashing at the same time, at the same intervals.

Such displays are created by synchronous fireflies, members of two or three of the 2,000 species of fireflies known to exist in North America. Until recently, synchronous fireflies could be found on public lands in the U.S. only in portions of Great Smoky Mountains National Park in Tennessee, Pennsylvania’s Allegheny National Forest, the Oak Ridge Wildlife Management Area in east Tennessee, and South Carolina’s Congaree National Park.

As of this year, Watoga State Park in

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Breakthrough discovery in gene causing severe nerve conditions — ScienceDaily

Researchers have made a breakthrough genetic discovery into the cause of a spectrum of severe neurological conditions.

A research study, led by the Murdoch Children’s Research Institute (MCRI) and gracing the cover of and published in the October edition of Human Mutation, found two new mutations in the KIF1A gene cause rare nerve disorders.

MCRI researcher Dr Simranpreet Kaur said mutations in the KIF1A gene caused ‘traffic jams’ in brain cells, called neurons, triggering a devastating range of progressive brain disorders. KIF1A-Associated Neurological Disorders (KAND) affects about 300 children worldwide.

“KAND symptoms often appear at birth or early childhood, have varying severity and can result in death within five years of life. Because clinical features overlap with other neurological disorders, children can be misdiagnosed or remain undiagnosed for a long period of time,” she said.

“Our study will lead to more diagnoses by expanding the mutation pool further, finding

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Turkey to Revise Upward Its Major Gas Discovery in Black Sea

(Bloomberg) —



a bridge over a body of water


© Photographer: Ali Mohammadi/Bloomberg


Turkey expects to raise its estimate for the amount of natural gas discovered in the Black Sea and plans to announce the new guidance as early as next week, according to people with direct knowledge of the matter.

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The government will outline a sizable revision to the initial discovery of 320 billion cubic meters of recoverable gas, unveiled in August, once exploratory drilling is completed this month, the people said, asking not to be named due to the sensitivity of the find.

The energy discovery in the Black Sea is critical for Turkey’s current-account balance which is dragged down by the need to import nearly all of the 50 billion cubic meters of gas the country consumes annually.

Drilling to a depth of around 4,500 meters (15,000 feet) at the Tuna-1 discovery would penetrate two additional formations that appear promising, a senior

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The discovery of triplet spin superconductivity in diamonds has the potential to revolutionise the high-tech industry. — ScienceDaily

Diamonds have a firm foothold in our lexicon. Their many properties often serve as superlatives for quality, clarity and hardiness. Aside from the popularity of this rare material in ornamental and decorative use, these precious stones are also highly valued in industry where they are used to cut and polish other hard materials and build radiation detectors.

More than a decade ago, a new property was uncovered in diamonds when high concentrations of boron are introduced to it — superconductivity. Superconductivity occurs when two electrons with opposite spin form a pair (called a Cooper pair), resulting in the electrical resistance of the material being zero. This means a large supercurrent can flow in the material, bringing with it the potential for advanced technological applications. Yet, little work has been done since to investigate and characterise the nature of a diamond’s superconductivity and therefore its potential applications.

New research led by

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Winner Of Nobel Prize In Chemistry Discusses Her Discovery Of CRISPR As A Genome Editing Technology

Jennifer Doudna, a professor at the University of California-Berkeley, won the Nobel Prize in chemistry Wednesday for her pioneering research in CRISPR gene editing. She is receiving the prize with Emmanuelle Charpentier of the Max Planck Unit for the Science of Pathogens in Berlin.

Doudna and Charpentier discovered that the CRISPR-Cas9 protein works as genetic scissors, which researchers can use to make changes to the DNA. Their research can contribute to new cancer therapies and represents a major advancement towards curing genetic diseases such as sickle cell disease.

“Working on the project with Emmanuelle — once we understood how the CRISPR-Cas9 protein works as a programmable system in enzyme [and] in bacteria to cut DNA and that we could control where it cuts DNA by changing its little molecular zip code that directs it to particular sequences — that’s when we really understood that this had the potential to be

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The CRISPR story: How basic research discovery changed science

When Jennifer Doudna and Emmanuelle Charpentier embarked on the project that would change science and medicine in incalculable ways, their intentions were much more muted. Theirs was a basic research inquiry into bacterial immune systems, not an attempt to develop a new tool to manipulate the genetic code.

Yet their discovery of the CRISPR-Cas9 editing complex, recognized Wednesday with the Nobel Prize in chemistry, has ignited what even scientists allergic to hyperbole routinely call a revolution in how science is conducted. Researchers and companies are regularly discovering new applications in agriculture, diagnostics, and therapeutic development.

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Discovery of diamonds in small rock sample hints at possibility of new deposits in area similar to world’s richest gold mine in South Africa — ScienceDaily

The presence of diamonds in an outcrop atop an unrealized gold deposit in Canada’s Far North mirrors the association found above the world’s richest gold mine, according to University of Alberta research that fills in blanks about the thermal conditions of Earth’s crust three billion years ago.

“The diamonds we have found so far are small and not economic, but they occur in ancient sediments that are an exact analog of the world’s biggest gold deposit — the Witwatersrand Goldfields of South Africa, which has produced more than 40 per cent of the gold ever mined on Earth,” said Graham Pearson, researcher in the Faculty of Science and Canada Excellence Research Chair Laureate in Arctic Resources.

“Diamonds and gold are very strange bedfellows. They hardly ever appear in the same rock, so this new find may help to sweeten the attractiveness of the original gold discovery if we can find

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The discovery of triplet spin superconductivity in diamonds

The discovery of triplet spin superconductivity in diamonds
Credit: Wits University

Diamonds have a firm foothold in our lexicon. Their many properties often serve as superlatives for quality, clarity and hardiness. Aside from the popularity of this rare material in ornamental and decorative use, these precious stones are also highly valued in industry where they are used to cut and polish other hard materials and build radiation detectors.


More than a decade ago, a new property was uncovered in diamonds when high concentrations of boron are introduced to it: superconductivity. Superconductivity occurs when two electrons with opposite spin form a pair (called a Cooper pair), resulting in the electrical resistance of the material being zero. This means a large supercurrent can flow in the material, bringing with it the potential for advanced technological applications. Yet, little work has been done since to investigate and characterize the nature of a diamond’s superconductivity and therefore its potential applications.

New research

Read More