Scientists developing new method for drug discovery using simple models and small data sets

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Drug discovery is the designing of compounds to interact with disease-related proteins. And in many recent development efforts, this process increasingly relies on "big data" and complex "deep learning", requiring the harnessing of supercomputing power. But what if this could be done much more simply, requiring less time and expense?

Now a team of scientists has done just that, developing a method using simple models and small data sets -- but still achieving a high degree of predictive ability. The researchers from Kyoto University, MIT, and ETH Zurich reported their findings 6 March in the journal Future Medicinal Chemistry.

The study demonstrates that large amounts of data generated by testing compound activity on protein groups -- known for roles in cancer and other physiological processes -- could be reduced to a small fraction of the total, which could still accurately explain the full set. The subset required was less than a quarter in most cases, and in some, even less than 10%.

"Drug discovery can fall into a trap of trying tens or hundreds of thousands of compounds against proteins, with 1% or less success rates," continues Brown, emphasizing that the new technique can reduce the number of initial tests to a few thousand, from which point scientists can check just the most promising ones.

Scientists create synthesized antibiotic capable of treating superbugs

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A "game changing" new antibiotic which is capable of killing superbugs has been successfully synthesized and used to treat an infection for the first time -- and could lead to the first new class of antibiotic drug in 30 years.

The breakthrough is another major step forward on the journey to develop a commercially viable drug version based on teixobactin -- a natural antibiotic discovered by US scientists in soil samples in 2015 which has been heralded as a "gamechanger" in the battle against antibiotic-resistant pathogens such as MRSA and VRE.

Dr Ishwar Singh, a specialist in novel drug design and development from the University of Lincoln's School of Pharmacy, said: "Translating our success with these simplified synthetic versions from test tubes to real cases is a quantum jump in the development of new antibiotics, and brings us closer to realising the therapeutic potential of simplified teixobactins.

"When teixobactin was discovered it was groundbreaking in itself as a new antibiotic which kills bacteria without detectable resistance including superbugs such as MRSA, but natural teixobactin was not created for human use.

"A significant amount of work remains in the development of teixobactin as a therapeutic antibiotic for human use -- we are probably around six to ten years off a drug that doctors can prescribe to patients -- but this is a real step in the right direction and now opens the door for improving our in vivo analogues."

National Institutes of Health supports novel drug discovery research

Approximately $1.7 million in new funding from the National Institutes of Health will enable a multidisciplinary team of University of Illinois at Chicago researchers to build a reference library of bacteria to help scientists quickly identify bacterial strains and analyze their disease-fighting potential.

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Coupled with a novel web-based bioinformatics pipeline, the researchers hope the library, which will not only provide information to help classify bacteria but also will help identify the antibiotics an individual species might produce, will remove years of work from the drug discovery process.

Because the library will be available to the public, researchers will be able to compare their discoveries to the information in the library and contribute their findings to the database.

Metcalf, the G. William Arends Professor of Molecular and Cellular Biology and professor of microbiology at the U. of I. School of Molecular and Cellular Biology, is donating cellular material from the Agricultural Research Service Culture Collection for digitization into the library. The ARS collection, which contains more than 8,000 strains and is part of the U.S. Department of Agriculture, is one of the largest public collections of microorganisms in the world.

"We hope that we can create a more targeted, cost-efficient and accessible approach to microbial drug discovery," Murphy said. "This would be a major innovation to the front end of drug discovery research when scientists need basic information to begin studying microbial strains for disease-fighting properties."

New ReFRAME drug repurposing collection offers hope for treating major diseases

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The Calibr scientists are using this collection, called ReFRAME, to identify existing drugs that show promise for treating major diseases. Because of this ReFRAME initiative, two FDA-approved drugs are already being tested in clinical trials--one as a treatment for tuberculosis and another for the parasite Cryptosporidium spp., a major cause of severe diarrhea--within only a few short years of Calibr scientists discovering their utility. This contrasts with the much longer timelines that often hinder new drug development.

To construct ReFRAME, Calibr researchers gathered data on more than 12,000 small-molecule drugs by combining three widely-used commercial drug databases (Clarivate Integrity, GVK Excelra GoStar and Citeline Pharmaprojects), which are typically used by pharmaceutical and biotech companies to assess competition and guide drug research and development.

"ReFRAME was developed as a singular new resource for the global health drug discovery community and is the largest and most comprehensive repurposing collection available," says Arnab Chatterjee, PhD, vice president of medicinal chemistry at Calibr and lead researcher on the project. "In addition to consolidating compounds from multiple existing collections, we synthesized around 5,000 molecules that are not commercially available--from which we identified the two new hits against Cryptosporidium."

In their study, the Calibr scientists placed the parasites in thousands of small chambers and dosed them with samples of the drugs to determine which compounds killed them. Drugs that killed Cryptosporidium in the chambers were then given to mice infected with the parasite, and two drugs, VB-201(CI-201) and ASP-7962, proved effective at treating the infections in the animals. The researchers were able to move from identifying the compounds to animal studies in about two months, a remarkably rapid advance from one phase of drug discovery research to another.

"These two compounds show promise for providing therapeutics for targeting the parasite and not just the symptoms," says Case McNamara, PhD, a principal investigator at Calibr and coauthor on the paper. "If they prove effective at treating this disease in humans, it could impact the lives of millions of people worldwide."

Source: NEWS Medical Lifesciences

Research team identifies new class of antibiotics to fight drug resistance

According to the World Health Organization, antibiotic resistant is one of the biggest threats to global health today and a significant contributor to longer hospital stays, higher medical costs and increased mortality.

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The Organizing Committee of Medicinal Chemistry Conferences is inviting you to attend Euro Medicinal Chemistry Congress 2019 in April 01 - 02 | Prague, Czech Republic. The topic of the current year's gathering is "Deliberate the challenges in the New era of Optimizing Medicinal Chemistry & Drug Design Research Reforms" which will give a worldwide stage to talk of present and future of Medicinal Chemistry and research. 

Researchers from the University of Illinois at Chicago and Nosopharm, a biotechnology company based in Lyon, France, are part of an international team reporting on the discovery of a new class of antibiotics.

The antibiotic, first identified by Nosopharm, is unique and promising on two fronts: its unconventional source and its distinct way of killing bacteria, both of which suggest the compound may be effective at treating drug-resistant or hard-to-treat bacterial infections.

Called odilorhabdins, or ODLs, the antibiotics are produced by symbiotic bacteria found in soil-dwelling nematode worms that colonize insects for food. The bacteria help to kill the insect and, importantly, secrete the antibiotic to keep competing bacteria away. Until now, these nematode-associated bacteria and the antibiotics they make have been largely understudied.

Researchers create candidate drugs with potential to curb smoking

Washington State University researchers have created more than a dozen candidate drugs with the potential to curb smokers' desire for nicotine by slowing how it is broken down in the body. The researchers hope the substances can help people reduce their consumption of tobacco, if not quit altogether.

The discovery, published in the Journal of Medicinal Chemistry, targets a liver enzyme, called CYP2A6, which metabolizes nicotine. Canadian researchers in the mid-90s found that people who have fewer copies of a gene for the enzyme tend to smoke less and are less likely to be addicted to smoking.

"If you inhibit CYP2A6, it shouldn't bother your overall health," said Lazarus. "If we could specifically target this enzyme, people should be fine, and it will possibly help them stop smoking or at least decrease their amount of smoking."

So far, the researchers have tested their candidate drugs to make sure they don't disrupt other major enzymes that help the body metabolize other substances. This helped narrow the number of potential drugs down to 18.

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Attend the  Euro Medicinal Chemistry Congress 2019 which is going to be held during April 01 - 02, 2019 at Prague, Czech Republic. The topic of the current year's gathering is "Deliberate the challenges in the New era of Optimizing Medicinal Chemistry & Drug Design Research Reforms" which will give a worldwide stage to talk of present and future of Medicinal Chemistry and research.

Chemist begins new project to develop carbohydrate mimics to assist cancer therapies

Dr. Robert Britton, a GlycoNet network investigator and professor at Simon Fraser University has embarked on an ambitious project to develop carbohydrate mimics to assist cancer therapies by making them more selective in how they target and kill cancer cells.

Britton's work focuses on the binding of the antibody to the cancer cell which leads to the recruitment of Natural killer cells and results in Antibody-Dependent Cell-mediated Cytotoxicity (ADCC). ADCC is a critical mechanism underlying the clinical efficacy of therapeutic anticancer antibodies. After the cancer cell is terminated, the human body will naturally get rid of it.

Britton explains the goal of his project is to develop fucosylation inhibitors that do not transfer themselves to the antibody.

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Attend the  Euro Medicinal Chemistry Congress 2019 which is going to be held during April 01 - 02, 2019 at Prague, Czech Republic. The topic of the current year's gathering is "Deliberate the challenges in the New era of Optimizing Medicinal Chemistry & Drug Design Research Reforms" which will give a worldwide stage to talk of present and future of Medicinal Chemistry and research.