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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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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‘Like a fishing net,’ nanonet collapses to trap drug molecules

'Like a fishing net,' nanonet collapses to trap drug molecules
a Chemical structure of PPSU showing the polymer backbone and oxygen atoms that carry positive/negative (blue/red) atomic partial charges, respectively. b Atomistic simulation snapshot showing a dissolution-complementarity equilibrium in DMSO for six PPSU20 chains. Inset is a superstructure formed by PPSU self- complementarity. c PPSU self-complementarity leading to a 2D reversible superstructure with enrichment of oxygen atoms on the surface. Formation of 3D superstructures is inhibited in DMSO due to the strong repulsion among layers. d Average dipolar energies per dipole-dipole pair of sulfone–sulfone and sulfone-solvent. Error bars represent the standard deviation from three parallel simulations. e Atomistic simulation snapshot showing the formation of a 3D superstructure through PPSU bundling in water. Inset showing the 3D superstructure with or without water molecules. Credit: Nature Communications (2020). DOI: 10.1038/s41467-020-18657-5

Northwestern University researchers are casting a net for nanoparticles.


The team has discovered a new, rapid method for fabricating nanoparticles from a

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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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Nvidia Partners With GlaxoSmithKline to Use AI for Drug Development

Nvidia  (NVDA) – Get Report said Monday it was partnering with GlaxoSmithKline  (GSK) – Get Report and its artificial intelligence group to use AI for developing new drugs and vaccines, while building a supercomputer to aid researchers in their work on the coronavirus and other challenges.

Shares of Nvidia, the Santa Clara, Calif.-based computer graphics chip company, were up 3.4% to $540.08, while American depositary receipts of GlaxoSmithKline rose 1.5% to $37.79. 

Located in London, GSK’s hub will use biomedical data, AI methods and advanced computing platforms to unlock genetic and clinical data, Nvidia said.

The GSK AI hub will be home to its U.K.-based AI team, including GSK AI Fellows, a new professional training program and now scientists from Nvidia.

“GSK and Nvidia together will help push the boundaries of what AI can do and put vast data sources to work to advance the discovery

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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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Finding right drug balance for Parkinson’s patients — ScienceDaily

Parkinson’s disease is most commonly treated with levodopa, a drug which alleviates the slowing of bodily movements, called bradykinesia, found in Parkinson’s disease patients.

But the benefits of levodopa wear off as the disease progresses. The relationship between its dosage and its effectiveness becomes fuzzy, and high doses can result in dyskinesia, which are involuntary and uncontrollable movements.

To better understand the underlying reasons behind these effects, researchers from the Université de Montréal, University of Bologna, and University of Ottawa created a model of the interactions between levodopa, dopamine, and the basal ganglia, an area of the brain that plays a crucial role in Parkinson’s disease. They discuss their findings in the journal Chaos, from AIP Publishing.

“In Parkinson’s disease, the dopaminergic neurons of the basal ganglia are dying, which results in a lower concentration of dopamine. Levodopa is effective at the beginning of the disease, because it can

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Food and Drug Administration Renews and Expands Use of Certara’s Biosimulation Software for Reviewing Regulatory Submissions

FDA’s Office of Pharmaceutical Quality adds new licenses of Simcyp Simulator

Certara, a global leader in biosimulation, today announced that the U.S. Food and Drug Administration (FDA) has again renewed and expanded its licenses of Certara’s biosimulation software, with more than 400 user licenses of Simcyp™ and Phoenix™ platforms. Eleven divisions and offices of the FDA use Certara’s software for internal research and to independently analyze, verify, and review regulatory submissions.

Certara’s Simcyp Simulator, an industry-leading platform for physiologically-based pharmacokinetic (PBPK) modeling and simulation, is used to determine first-in-human dose, design more efficient and effective clinical studies, and predict drug-drug interactions using virtual populations. The FDA’s Office of Clinical Pharmacology has renewed its licenses for the Simcyp Simulator, including Simcyp Pediatric and the Simcyp Cardiac Safety Simulator. Furthermore, the FDA’s Office of Pharmaceutical Quality recently ordered Simcyp user licenses, expanding the FDA’s use of the platform. The agency uses

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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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