Discovering natural products as potential inhibitors of SARS-CoV-2 spike proteins.

The ongoing global pandemic caused by the SARS-CoV-2 virus has demanded the urgent search for effective therapeutic interventions. In response, our research aimed at identifying natural products (NPs) with potential inhibitory effects on the entry of the SARS-CoV-2 spike (S) protein into host cells. Utilizing the Protein Data Bank Japan (PDBJ) and BindingDB databases, we isolated 204 S-glycoprotein sequences and conducted a clustering analysis to identify similarities and differences among them.

Interpret Gaussian Process Models by Using Integrated Gradients.

Gaussian process regression (GPR) is a nonparametric probabilistic model capable of computing not only the predicted mean but also the predicted standard deviation, which represents the confidence level of predictions. It offers great flexibility as it can be non-linearized by designing the kernel function, made robust against outliers by altering the likelihood function, and extended to classification models. Recently, models combining deep learning with GPR, such as Deep Kernel Learning GPR, have been proposed and reported to achieve higher accuracy than GPR.

Identifying Potential Natural Antibiotics from Unani Formulas through Machine Learning Approaches.

The Unani Tibb is a medical system of Greek descent that has undergone substantial dissemination since the 11th century and is currently prevalent in modern South and Central Asia, particularly in primary health care. The ingredients of Unani herbal medicines are primarily derived from plants. Our research aimed to address the pressing issues of antibiotic resistance, multi-drug resistance, and the emergence of superbugs by examining the molecular-level effects of Unani ingredients as potential new natural antibiotic candidates.

Development and Validation of the Meiji Nutritional Profiling System per Serving Size.

Serving size may be the appropriate reference for calculating food nutritional value. We aimed to assess the nutritional values of Japanese foods based on serving sizes rather than per 100 g by adapting the Meiji Nutritional Profiling System (Meiji NPS). Given the variability in serving sizes across countries, we used Japanese serving sizes to calculate the Meiji NPS scores.

Design of Fragrance Formulations with Antiviral Activity Using Bayesian Optimization.

In case of future viral threats, including the proposed Disease X that has been discussed since the emergence of the COVID-19 pandemic in March 2020, our research has focused on the development of antiviral strategies using fragrance compounds with known antiviral activity. Despite the recognized antiviral properties of mixtures of certain fragrance compounds, there has been a lack of a systematic approach to optimize these mixtures. Confronted with the significant combinatorial challenge and the complexity of the compound formulation space, we employed Bayesian optimization, guided by Gaussian Process Regression (GPR), to systematically explore and identify formulations with demonstrable antiviral efficacy.