Articles tagged with Drug Design
A new Center for Protein Design at the University of Copenhagen aims to create artificially designed proteins with tailored properties to tackle diseases, environmental issues, and industrial applications. The centre will drive fundamental research and translate basic findings into concrete solutions.
Nach01, a large language model-based foundation model, leverages structural and spatial data for diverse chemical tasks. The model is now available on AWS Marketplace, streamlining access for researchers and pharma companies to build and apply large-scale generative models.
Scientists have discovered a novel way to block an enzyme involved in regulating blood pressure, called ACE. Ciprofloxacin binds selectively to a different site, blocking angiotensin I but not inhibiting the enzyme's other functions.
A new study finds that cannabis use disorder diagnoses rose substantially across all age groups, race/ethnicity, and comorbidity subgroups nationwide from 2000 to 2022. People living with HIV experienced the greatest relative increase in CUD diagnoses, particularly among older adults.
The Center for Research Innovation in Biotechnology (CRIB) has developed a comprehensive database of active pharmaceutical ingredients with evidence of clinical testing. The database provides valuable information on drug discovery and development, including pricing, sponsors, and intended clinical applications.
Scientists have developed a sugar-coated nanotherapy that effectively traps misfolded proteins, neutralizing their toxic effects on neurons. The treatment significantly boosts the survival of lab-grown human neurons under stress from disease-causing proteins.
A new generative AI model, DiffSMol, has been developed to generate realistic 3D structures of small molecules with promising drug properties. The study achieved a 61.4% success rate in creating novel molecules, outperforming prior research attempts.
A new approach, GlycoCaging, delivers medicine directly to the lower gut at significantly lower doses than current treatments, potentially helping people with inflammatory bowel disease. The technique has been shown to be effective in mice and has potential for treatment in humans, as most people have the ability to activate the drugs.
Researchers trained AI to predict protein clumping linked to 50 human diseases. The new tool, CANYA, revealed specific chemical patterns driving or preventing harmful protein folding.
Researchers at Northwestern University propose a new approach to therapeutic development using structural precision in nanomedicine. By fine-tuning the interaction between nanomedicines and the human body, scientists can design interventions that are more effective, targeted, and beneficial for patients.
Researchers developed a new model called React-OT that can predict the transition state of chemical reactions in under a second with high accuracy. The model uses linear interpolation to generate better initial guesses, reducing the number of steps and computation time needed.
Researchers at Duke University and colleagues discover a way to improve the uptake of cancer-fighting drugs called PROTACs by leveraging the CD36 protein. This approach delivered up to 23 times more potent treatment without compromising stability or solubility, paving the way for effective medications.
The University of Missouri is partnering with a consortium to design and license a new research reactor, NextGen MURR, which will produce critical medical isotopes for cancer treatment. The project aims to enhance Missouri's role as a leader in nuclear science and medical research.
Researchers created an anchoring-borrowing strategy to form artful single-atom catalysts, overcoming traditional oxidative addition steps in cross-coupling reactions. The new catalysts achieve high yields, excellent stability, and set a benchmark for turnover numbers.
A research team has identified a key protein suspected to be involved in benzodiazepine-related inflammation, which could inform strategies to improve benzodiazepine drug design and treat inflammation-related conditions. The findings may lead to new treatments for diseases such as Alzheimer's, arthritis, and multiple sclerosis.
Researchers discovered that exposure to clobazam increased the migration success of juvenile Atlantic salmon, allowing them to navigate through dams more efficiently. The study highlights the potential risks of pharmaceutical pollution on wildlife behavior and ecology.
The conference gathered international researchers to discuss AI's role in drug discovery and development, including generative AI strategies for designing chemical compounds. The speakers emphasized the significance of personalized medicine, where therapies will be tailored to each patient's unique molecular profile.
The database provides access to 36,360 spectra and 27,500 unique chemical entities, facilitating rapid identification of novel psychoactive substances like fentanyl and synthetic cannabinoids. It also includes tools for identifying novel compounds, such as drug classification models and a patented MS Adaptive Search tool.
Researchers developed new AI models, InstaNovo and InstaNovo+, to vastly improve accuracy and discovery in protein science. These models excel in tasks such as de novo peptide sequencing, identifying microorganisms, and discovering novel peptides, with implications for personalized medicine, cancer immunology, and beyond.
A new class of zwitterionic phospholipids, DOPE-Cx, enhances the functional delivery of mRNA via lipid nanoparticles, overcoming endosomal escape and improving mRNA expression. This breakthrough paves the way for advanced therapeutic applications, including mRNA vaccines, cancer treatment, and protein replacement therapy.
The Dexcom G7 CGM device demonstrated an accuracy of 8.0% in a study involving 130 adults with type 1 or type 2 diabetes, setting a new standard for continuous glucose monitoring devices.
Researchers at WVU have discovered a way to fine-tune zinc activity to improve messaging in the brain, with potential applications for treating conditions such as autism, schizophrenia and Alzheimer's disease. The study identified new compounds that can selectively change synaptic connections by modulating zinc levels.
Researchers found that digital games effective in reducing drinking, smoking, and illicit drug use among adolescents when personalized to individual players, had social components, and included content encouraging behavior change.
A major clinical trial has identified ensitrelvir as an effective medication to prevent symptomatic COVID-19 in people exposed within households. The trial showed a 67% reduction in risk of illness among participants taking the antiviral compared to those given a placebo.
Researchers at Purdue University have developed AI-powered software, Molecular Intelligence, to structure biomolecules from cryo-EM image data. The tool uses deep learning to analyze low-resolution image data and construct accurate 3D structures of proteins and other biomolecules.
A new paper proposes that temperature plays a fundamental role in setting off shapeshifting in metamorphic proteins. Researchers analyzed differences in hydrophobic contacts and found significant temperature-dependent changes, supporting their theory.
Researchers at Sanford Burnham Prebys have discovered a way to target the energy supply chain of cancer cells. By understanding how enzymes like ubiquitous mitochondrial creatine kinase (uMtCK) function, scientists can design new treatments that slow or stop tumor growth.
Researchers developed a custom-designed compound that mimics natural cannabis molecules to alleviate chronic pain without psychoactive side effects. The modified synthetic cannabinoid compound showed promise as a nonaddictive pain reliever, offering prolonged relief and minimizing tolerance.
Researchers developed a new method to search through billions of molecules to identify potential anti-inflammatory drug candidates. The method uses computer algorithms to explore vast chemical space and has the potential to speed up the costly drug development process.
Camille Bilodeau's project uses AI and molecular simulations to design peptide-covered surfaces for targeted applications, including new medicines, water desalination, and semiconductor manufacturing. Her research group aims to develop a rapid predictive tool to understand surface-water interactions of tethered peptides.
Researchers at MD Anderson Cancer Center have developed a novel antibody-toxin conjugate that stimulates the immune system to recognize and attack cancer cells. The new approach combines the benefits of ADCs with immunotherapies, allowing the body's natural immune response to limit side effects and prevent tumor recurrence.
Researchers from NUS have pioneered a new catalytic transformation that converts epoxides into fluorinated oxetanes, a coveted class of drug molecules. The discovery potentially opens the door to new medicines and offers a reliable route to incorporate these motifs into the design of novel small-molecule therapeutics.
Tampere University has licensed a drug molecule intended for treating Epidermolysis Bullosa, a group of rare and severe skin disorders. The licensing agreement includes collaboration with Theravia to develop, register and commercialise the drug.
Researchers created optimized DNA hydrogels with fewer nucleic acids, achieving efficient and sustained drug release. The new hydrogel units showed prolonged persistence of at least 168 hours post-administration in mice, contributing to anti-tumor effects.
Insilico Medicine has nominated 22 developmental candidates, with 10 progressing to human clinical stage, demonstrating efficient drug discovery using generative AI. The company's platform reduces developmental times, cost, and resource allocation, setting a new standard for the industry.
A team from Tokyo University of Science developed a novel trivalent platform for triple click chemistry, allowing for the efficient synthesis of complex compounds. The approach utilizes simple initial materials and promotes sustainable pharmaceutical synthesis.
Researchers developed a 3D microscopic version of the human intestines on a chip, allowing for real-time examination of gut microbes' interactions with the human intestine. The 'Gut-Microbiome on a chip' model enables the study of complex interplay between gut microbes and health, facilitating targeted microbiome-based interventions.
A new study suggests that delivering tenecteplase directly into a large brain artery after removing a blood clot can improve stroke survivors' function 90 days later. The treatment, which was tested in 127 patients, showed promising results compared to standard medical care.
A new quantum-classical approach has been developed for designing photochromic materials, accelerating the discovery of novel compounds. The method identified five promising candidates with key properties essential for photopharmacology applications.
Researchers at the University of Maryland discovered multiple pathways for dsRNA molecules to enter cells, challenging previous assumptions about RNA transport. They found that a protein called SID-1 plays a key role in regulating genes across generations, which could lead to better targeted treatments for human diseases.
PairMap overcomes limitations of traditional methods by introducing intermediate compounds to predict binding affinities with high accuracy. The approach minimizes calculation errors, improves convergence, and reduces computational costs for complex transformations.
Researchers at the CNIC have designed a treatment strategy to protect the heart against cardiotoxic effects of anthracyclines, a common class of anticancer drugs. Empagliflozin, an SGLT2 inhibitor, has been shown to preserve cardiac function and metabolism in experimental models.
A Texas A&M University researcher found that reducing alcohol consumption aligns with a harm reduction approach, which may be a more feasible approach for high-risk college drinkers. The study surveyed 822 high-risk college students and analyzed their intention to reduce drinking using the Theory of Planned Behavior.
Researchers develop BEND lipids to improve LNP mRNA delivery and gene editing by breaking through the endosomal membrane. The new lipids outperform existing LNPs used in COVID-19 vaccines, with improved efficacy rates up to tenfold.
The team's novel technique enables high-throughput screening of nanoparticle shapes, sizes, and modifications, reducing associated screening costs. The research demonstrates the distinct preferences of tumour cells for certain nanoparticle configurations, enabling personalized cancer treatments that are safer and more effective.
Researchers developed AshPhos, a ligand that facilitates the formation of carbon-nitrogen bonds using inexpensive materials. The tool has potential applications in pharmaceuticals, nanomaterials, and degrading PFAS pollutants.
A team of scientists developed a computational design tool called SPaDES to create new membrane receptors that outperform natural counterparts. The new receptors were designed by optimizing water-mediated interactions, resulting in higher stability and signaling efficiency.
Researchers developed mucoadhesive films combining xyloglucan and green tea extract to treat oral mucositis, a painful inflammation caused by cancer treatment. The films demonstrated high strength and adhesion forces comparable to commercial products, showing promise as a novel treatment for oral mucositis.
Researchers at Stanford University have developed a computational workflow that can design thousands of new enzymes, predict their behavior, and test their performance across multiple chemical reactions using machine learning. This breakthrough accelerates the process of creating new enzymes, which can enhance perfumes, clean laundry, ...
A new study demonstrates how fluorescent cholesterol probes can visualize cholesterol in live cells, revealing its role in amyloid plaque formation and cellular signaling. The novel probes have the potential to enhance our understanding of how cholesterol imbalances contribute to neurodegenerative disorders.
The Lancet Commission on Clinical Obesity proposes a new model for diagnosing clinical obesity based on objective measures of illness at the individual level. The proposal aims to settle the ongoing dispute around the idea of obesity as a disease, providing a medically coherent framework for diagnosis.
Researchers have developed a new geometric machine learning method called MaSIF, which enables the design of proteins that bind specifically to desired molecular structures. This approach accelerates precision drug development by allowing for precise dosing and control of biological drugs.
Researchers at the University of Washington have developed new proteins that can neutralize lethal snake venom toxins using deep learning computational methods. These protein designs show promise for creating safer and more cost-effective antivenoms, potentially saving millions of lives annually.
Researchers created new proteins using AI that bind to and neutralize deadly snake toxins, providing a safer alternative to traditional antivenoms. The study's results show an 80-100% survival rate in mice, offering potential benefits for people in developing countries.
Researchers have discovered a new target for antibiotics, the methylerythritol phosphate pathway, which is essential for bacteria's energy metabolism. By blocking this pathway, bacteria can be killed without affecting human cells.
The Menarini Group and Insilico Medicine have entered into an exclusive licensing agreement for a preclinical small molecule targeting solid tumor cancers. The asset has demonstrated broad anti-tumor activity in selected cancers, offering new treatment options for cancer patients with high unmet needs.
ISM1745, a potentially best-in-class small molecule inhibitor, has been nominated as a preclinical candidate for the treatment of MTAP-deleted cancers. It targets Protein arginine methyltransferase 5 (PRMT5), which is elevated in various cancers and correlates with poor prognostic outcomes.
Researchers at U of T have created SIMPL2, a platform that simplifies detection and improves accuracy of protein-protein interactions. The tool enables the rapid identification of protein interactions, including weak ones, for targeted drug therapies.
Researchers at Université de Montréal successfully recreated two distinct mechanisms that can program the activation and deactivation rates of nanomachines in living organisms across multiple timescales. This breakthrough suggests how engineers can exploit natural processes to improve nanomedicine and other technologies.
Lanza joins 170 inventors from around the world who have generated over 20,000 licensed technologies and hold more than 2,000 patents. His nanoparticle-based innovations, including targeted PFC nanoparticles, are being used to detect blood clots and treat breast cancers.