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

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CU Anschutz campus to get new technology that can cut screening time for new drug therapies in half

AURORA, Colo. (KDVR) — The University of Colorado Anschutz Medical Campus in Aurora announced Tuesday the addition of new technology that researchers say could cut the screening time for new drug therapies in half.

Researchers say the new robotic screening and imaging technology could speed up the development of treatments for COVID, cancer or other diseases, while putting Colorado on the map in this field.

“Similar technologies exist on the coasts in academic institutions, but nothing in this region,” said Dr. David Ross, an associate dean at the CU Skaggs School of Pharmacy and Pharmaceutical Sciences.

He and his colleagues say the machine can take a library with thousands of compounds and quickly screen them against targets in a disease.

“If the disease model took two weeks to screen, we can now screen it in a couple of days,” said Dr. Dan LaBarbera, a researcher who will be using the

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Millimeter-precision drug delivery to the brain — ScienceDaily

Researchers at ETH Zurich have developed a method for concentrating and releasing drugs in the brain with pinpoint accuracy. This could make it possible in the future to deliver psychiatric and cancer drugs and other medications only to those regions of the brain where this is medically desirable.

Today, this is practically impossible — drugs travelling through the bloodstream reach the entire brain and body, which in some cases causes side effects. The new method is non-invasive, with precise drug delivery in the brain controlled from outside the head using ultrasound. Mehmet Fatih Yanik, Professor of Neurotechnology, and his team of scientists have published their findings in the journal Nature Communications.

In order to prevent a drug from acting on the entire brain and body, the new method involves special drug carriers that wrap the drugs in spherical lipid vesicles attached to gas-containing ultrasound-?sensitive microbubbles. These are injected into

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India’s drug authority approved paper-strip Covid-19 test that could return results within hour

India’s drug authority last month approved a paper-strip test for Covid-19 that shows results in less than an hour, the head of the government institute that invented the test told CNN on Monday.



a person in a blue dress: A resident is tested for coronavirus in Mumbai.


© PUNIT PARANJPE/AFP/AFP via Getty Images
A resident is tested for coronavirus in Mumbai.

The test, called FELUDA—an acronym for FNCAS9 Editor-Limited Uniform Detection Assay—was named after a popular Indian fictional detective. It intends to “address the urgent need for accurate mass testing,” according to a statement from TATA Sons, which manufactured the test.

The kit could be manufactured for self-testing in the future, according to Agarwal, but the prototype being developed currently is only intended for testing in labs.

The FELUDA test follows a similar rapid test kit developed in the US this spring. Both tests use a gene-editing technology called CRISPR to detect the virus in a patient’s RNA. The US Food and Drug

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India and South Africa Ask WTO to Waive Rules to Aid COVID-19 Drug Production | World News

VIENNA (Reuters) – India and South Africa want the World Trade Organization (WTO) to waive intellectual property rules to make it easier for developing countries to produce or import COVID-19 drugs, a letter https://docs.wto.org/dol2fe/Pages/SS/directdoc.aspx?filename=q:/IP/C/W669.pdf&Open=True to the WTO shows.

In their letter dated Oct. 2 the two countries called on the global trade body to waive parts of the Agreement on Trade-Related Aspects of Intellectual Property Rights (TRIPS), which governs patents, trademarks, copyright and other intellectual property rules globally.

“As new diagnostics, therapeutics and vaccines for COVID-19 are developed, there are significant concerns (over) how these will be made available promptly, in sufficient quantities and at (an) affordable price to meet global demand,” the letter posted on the Geneva-based WTO’s website says.

The two countries said that developing nations are disproportionately affected by the pandemic and that intellectual property rights, including patents, could be a barrier to the provision of affordable

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Identification of this epigenetic process highlights potential drug treatment strategies for early-stage disease treatment — ScienceDaily

New findings suggest that late-onset Alzheimer’s Disease is driven by epigenetic changes — how and when certain genes are turned on and off — in the brain. Results were published today in Nature Genetics.

Research led by Raffaella Nativio, PhD, a former research associate of Epigenetics, Shelley Berger, PhD, a professor of Genetics, Biology and Cell and Developmental Biology and Director of the Epigenetics Institute, and Nancy Bonini, PhD, a professor of Biology and Cell and Developmental Biology, all in the Perelman School of Medicine at the University of Pennsylvania, used post-mortem brain tissue to compare healthy younger and older brain cells to those with Alzheimer’s Disease. The team found evidence that epigenetic regulators disable protective pathways and enable pro-disease pathways in those with the disease.

“The last five years have seen great efforts to develop therapeutics to treat Alzheimer’s disease, but sadly, they have failed in the clinic

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Insilico Medicine to present at Leveraging Intelligent Tech for Drug Development

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IMAGE: Leveraging intelligent tech for drug development.
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Credit: Insilico Medicine

Wednesday, September 30, 2020 – Insilico Medicine, a global leader in artificial intelligence for drug discovery and development, will present its latest results in modern and next-generation AI for drug discovery and productive longevity at the Live Leveraging Intelligent Tech for Drug Development Forum on September 30, 2020.

AI, automation and data integration are condensing the timeline from discovery to development and solving biological problems. On September 30th, leaders from biotech and pharma will discuss specific examples of how these technological advancements are reshaping the drug development landscape.

While technology continues to revolutionize biotech, pharmaceutical companies are investing heavily in modernizing internally to embrace and embed these innovations throughout their organizational structure and culture. On the clinical trial front, not only are sponsors pressed to have remote and decentralized designs for their trial models due to the ongoing

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Findings point the way to developing a broad-spectrum flu drug — ScienceDaily

Researchers have identified two antibodies that protect mice against lethal infections of influenza B virus, report scientists at Washington University School of Medicine in St. Louis and Icahn School of Medicine at Mount Sinai. Together with an antibody that targets the other major kind of influenza viruses that infect people — influenza A — these antibodies potentially could form the basis of a broad-spectrum flu drug that could treat almost all flu cases.

The findings are published Sep. 24 in the journal Immunity.

“People forget that before COVID-19 hit last winter, we were already in the midst of a really bad influenza season, especially for children,” said co-senior author Ali Ellebedy, PhD, an assistant professor of pathology and immunology at Washington University. “Last year, influenza B viruses attacked much earlier in the season than usual and resulted in significant illness and death among children. We really need better treatments

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AI Drug R&D Startup XtalPi Announces Over 300 Million Series C Investment Led by SoftBank Vision Fund, PICC Capital, and Morningside

CAMBRIDGE, Mass. and SHENZHEN, China, Sept. 28, 2020 /PRNewswire/ — XtalPi, an Artificial Intelligence (AI) drug discovery and development technology company, today announces an oversubscribed Series C funding of $318.8 million co-led by SoftBank Vision Fund 2i, PICC Capital, and Morningside. The new round of financing is joined by over a dozen global investment companies in banking and technology, with follow-on investments from existing investors Tencent, Sequoia China, China Life, and SIG.

XtalPi Logo (PRNewsfoto/XtalPi Inc.)
XtalPi Logo (PRNewsfoto/XtalPi Inc.)

With the new round of funding, XtalPi will bring the power of quantum physics, AI, and almost limitless cloud resources to propel research scientists towards drug candidates with tailored pharmaceutical profiles. Its platform takes the unique approach of combining physics-based and data-driven models to comprehensively address all drug properties relevant to progression into clinical studies. By integrating the predictions of its virtual R&D platform with real-world data from modern laboratories, XtalPi

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Understanding how the conditionally approved COVID-19 drug works is key to improving treatments, says researcher — ScienceDaily

Researchers at the University of Alberta have discovered a novel, second mechanism of action by the antiviral drug remdesivir against SARS-CoV-2, according to findings published today in the Journal of Biological Chemistry.

The research team previously demonstrated how remdesivir inhibits the COVID-19 virus’s polymerase or replication machinery in a test tube.

Matthias Götte, chair of medical microbiology and immunology in the Faculty of Medicine & Dentistry, likened the polymerase to the engine of the virus. He said the first mechanism the team identified is like putting diesel fuel into an engine that needs regular gasoline.

“You can imagine that if you give it more and more diesel, you will go slower and slower and slower,” he said.

The newly identified mechanism is more like a roadblock, “so if you want to go from A to B with the wrong fuel and terrible road conditions, you either never reach B

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