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Feeding data to AI to speed up drug discovery

Developing new medicines can require thousands of chemistry experiments to identify the right recipe for a safe, effective and ideally affordable drug.

The process is slow and labor-intensive, and many of the reactions depend on hard-to-source metals that act as essential catalysts.

While artificial intelligence is helping speed up the process of drug discovery, it can only learn from the data available, and when it comes to chemical reactions, the large, high-quality data sets needed to train powerful AI tools aren’t there.

Investigating quantum and molecular plumbing in nanofluidics research

Our body contains an intricate system of tiny vessels through which blood, water and other molecules flow. When the size of the pipes shrinks to the nanoscale, where only a few molecules can fit side by side, the classical laws of physics governing the behavior of water are influenced by the atomic structure of the walls. “It’s not that classical hydrodynamics breaks down, but rather that it gets mixed with the condensed matter physics of the solid walls,” says Nikita Kavokine, tenure-track assistant professor and leader of the EPFL Quantum Plumbing Lab.

How liquids, and water in particular, behave at scales of a few nanometers is one of the big gaps in modern physics. For example, in some experiments, it has been observed that water flows through carbon nanotubes orders of magnitude faster than expected. Scientists are trying to understand phenomena that biology has mastered after millions of years of evolution.

“At the nanometer scale, our body leverages specific properties of water to filter molecules with high energy efficiency,” explains Kavokine. Aquaporins, for example, are protein channels embedded in cell membranes that use these molecular-scale interactions to let water pass while blocking ions and other molecules.

Erucamide molecule strengthens the eye’s response to damage in retinal disease

Many conditions that cause vision loss share a common feature: the gradual breakdown of the retina, the light-sensing tissue at the back of the eye. Although scientists know some of the structural changes that ensue as this damage progresses, less is understood about the molecular signals that shape how the retina copes with disease.

Now, a team at Scripps Research, in collaboration with UC San Diego and the Lowy Medical Research Institute, has found that a naturally occurring molecule called erucamide plays a role in how cells communicate in the retina. Their study, published in Nature Neuroscience, found that while erucamide levels drop as light-sensing cells known as photoreceptors begin to die, restoring the molecule activates cellular responses that support retinal stability. These findings suggest that erucamide may be part of a natural protective response in the retina and could offer a new way to slow the progression of diseases that lead to vision loss.

“The retina doesn’t simply deteriorate; in fact, it actively responds to injury,” says senior author Martin Friedlander, a professor at Scripps Research. “Our work identifies erucamide as a signaling molecule that helps coordinate that response.”

Jumping the clock: Engineering ageing in biomedicine

Engineering the age(ing) of tissues in vitro could lead to more representative and predictive models for the ageing population. This forum introduces methodological approaches for ‘age engineering’ (‘ageneering’) and further discusses future applications of age-matched cells, matrices, and microtissues in predictive disease modelling, biomarker discovery, and age-specific pharmacotoxicology.

Autonomous medical AI outperforms doctors in simulated EHR cases

MIRA, an autonomous AI agent tested in a sandboxed electronic health record, diagnosed 574 real emergency department cases with 88.9% accuracy and outperformed physicians in a matched 311-case comparison. The system ordered tests, generated medication plans, and made admission decisions in simulation, but the authors stress that prospective validation, governance, and physician oversight are still essential.

Pan-cancer neurotransmitter receptor alterations define neuroregulatory subtypes with prognostic significance

Luo et al. characterize a comprehensive molecular portrait of neurotransmitter receptor genes across 33 cancer types using multidimensional omics data from The Cancer Genome Atlas and other independent cohorts. They identify clinically relevant neuroregulatory subtypes with distinct molecular features, advancing the emerging field of cancer neuroscience.

AI-designed universal vaccine clears first human trial, targets future coronavirus threats with needle-free delivery

The first human clinical trial of a universal Sarbeco coronavirus vaccine, developed by the University of Cambridge and spin-out DIOSynVax (DVX) Ltd, has shown that the vaccine is safe and has no significant side effects.

The trial, involving 39 healthy volunteers, tested a vaccine designed to provide protection against multiple Sarbeco coronaviruses—the large group of viruses that occur in nature including SARS-CoV-2, which caused the COVID pandemic.

The vaccine triggered immune responses in the volunteers not only to SARS-CoV-2 and SARS, but to related bat viruses that could potentially jump from animals to humans and cause future pandemics.

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