Related papers: NMR Spectroscopy Can Help Accelerate Antiviral Dru…
With the fast development of COVID-19 into a global pandemic, scientists around the globe are desperately searching for effective antiviral therapeutic agents. Bridging systems biology and drug discovery, we propose a deep learning…
Nuclear magnetic resonance (NMR) spectroscopy is widely used in fields ranging from chemistry, material science to neuroscience. Nanoscale NMR spectroscopy using Nitrogen-vacancy (NV) centers in diamond has emerged as a promising platform…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Nitrogen vacancy (NV) centers in diamond have been used as ultrasensitive magnetometers to perform nuclear magnetic resonance (NMR) spectroscopy of statistically polarized samples at 1 - 100 nm length scales. However, the spectral linewidth…
Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…
Therapeutic antibody development has become an increasingly popular approach for drug development. To date, antibody therapeutics are largely developed using large scale experimental screens of antibody libraries containing hundreds of…
There is growing recognition in both the experimental and modelling literature of the importance of spatial structure to the dynamics of viral infections in tissues. Aided by the evolution of computing power and motivated by recent…
Understanding diffusion in microstructures plays a crucial role in many scientific fields, including neuroscience, cancer or energy research. While magnetic resonance (MR) methods are the gold standard for diffusion measurements, spatial…
Raman spectroscopy is a powerful analytical tool with applications ranging from quality control to cutting edge biomedical research. One particular area which has seen tremendous advances in the past decade is the development of powerful…
In the biochemical sensing field, a fervent research activity related to the development of real time, low cost, compact and high throughput devices for the detection and characterization of natural or synthetic nanoparticles NPs actually…
Prediction of chemical shift in NMR using machine learning methods is typically done with the maximum amount of data available to achieve the best results. In some cases, such large amounts of data are not available, e.g. for heteronuclei.…
Despite considerable progress in genome- and proteome-based high-throughput screening methods and rational drug design, the number of successful single target drugs did not increase appreciably during the past decade. Network models suggest…
Microscopy enables detailed visualization and understanding of minute structures or processes. While cameras have significantly advanced optical, infrared, and electron microscopy, imaging nuclear magnetic resonance (NMR) signals on a…
Fully immersive virtual reality (VR) has the potential to improve neurosurgical planning. For example, it may offer 3D visualizations of relevant anatomical structures with complex shapes, such as blood vessels and tumors. However, there is…
Nuclear Magnetic Resonance (NMR) Spectroscopy is the second most used technique (after X-ray crystallography) for structural determination of proteins. A computational challenge in this technique involves solving a discrete optimization…
The DNA microarray technology has modernized the approach of biology research in such a way that scientists can now measure the expression levels of thousands of genes simultaneously in a single experiment. Gene expression profiles, which…
Identifying pathogens in complex samples such as blood, urine, and wastewater is critical to detect infection and inform optimal treatment. Surface-enhanced Raman spectroscopy (SERS) and machine learning (ML) can distinguish among multiple…
In the last few decades, the development of miniature biological sensors that can detect and measure different phenomena at the nanoscale has led to transformative disease diagnosis and treatment techniques. Among others, biofunctional…
Small molecules in biological samples are studied to provide information about disease states, environmental toxins, natural product drug discovery, and many other applications. The primary window into the composition of small molecule…
Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to…