Nanoclusters add an additional dimension in which to look for promising catalyst candidates, since catalytic activity of materials often changes at the nanoscale. However, the large search space of relevant atomic sites exacerbates the challenge for ...
Rheumatoid arthritis (RA) is a chronic autoimmune disease, which is compared to "immortal cancer" in industry. Currently, SYK, BTK, and JAK are the three major targets of protein tyrosine kinase for this disease. According to existing research, marke...
The thermoelectric properties of bismuth telluride thin film (BTTF) was tuned by inducing internal strain through a combination of combinatorial gradient thermal annealing (COGTAN) and machine learning. BTTFs were synthesized via magnetron sputter co...
The current COVID-19 pandemic caused by a novel coronavirus SARS-CoV-2 urgently calls for a working therapeutic. Here, we report a computation-based workflow for efficiently selecting a subset of FDA-approved drugs that can potentially bind to the SA...
Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatoria...
In combinatorial chemical approaches, optimizing the composition and arrangement of building blocks toward a particular function has been done using a number of methods, including high throughput molecular screening, molecular evolution, and computat...
DNA-encoded libraries (DELs) are large, pooled collections of compounds in which every library member is attached to a stretch of DNA encoding its complete synthetic history. DEL-based hit discovery involves affinity selection of the library against ...
High-throughput X-ray diffraction (XRD) is one of the most indispensable techniques to accelerate materials research. However, the conventional XRD analysis with a large beam spot size may not best appropriate in a case for characterizing organic mat...
In this research, machine learning including the genetic algorithm (GA) and support vector machine (SVM) algorithm is used to solve the "low up-conversion luminescence (UCL) intensity" problem in order to find the optimal phosphor with enhanced red U...
Determining the biological activity of vitamin derivatives is needed given that organic synthesis of analogs of vitamins is an active field of interest for medicinal chemistry, pharmaceuticals, and food additives. Accordingly, scientists from differe...