In order to predict the anti-gastric cancer effect of [1,2,3]triazolo[4,5-d]pyrimidine derivatives (1,2,3-TPD), quantitative structure-activity relationship (QSAR) studies were performed. Based on five descriptors selected from descriptors pool, four...
Bitter tastes are innately aversive and are thought to help protect animals from consuming poisons. Children are extremely sensitive to drug tastes, and their compliance is especially poor with bitter medicine. Therefore, judging whether a drug is bi...
For rational drug design, it is essential to predict the binding mode of protein-ligand complexes. Although various machine learning-based models have been reported that use convolutional neural networks (deep learning) to predict binding modes from ...
Recently, remarkable progress has been achieved in artificial intelligence (AI), including machine learning. Various AI models have been proposed for drug discovery, including the design of small molecules, activity prediction, and three-dimensional ...
Lipid nanoparticles (LNPs), used for mRNA vaccines against severe acute respiratory syndrome coronavirus 2, protect mRNA and deliver it into cells, making them an essential delivery technology for RNA medicine. The LNPs manufacturing process consists...
The purpose of this study was to develop a model for predicting tablet properties after an accelerated test and to determine whether molecular descriptors affect tablet properties. Tablets were prepared using 81 types of active pharmaceutical ingredi...
Drug discovery is researched and developed through many processes, but its overall success rate is extremely low, requiring a very long period of development and considerable costs. Clearly, there is a need to reduce research and development costs by...
The goal of drug design is to discover molecular structures that have suitable pharmacological properties in vast chemical space. In recent years, the use of deep generative models (DGMs) is getting a lot of attention as an effective method of genera...
Quantitative structure-activity relationship (QSAR) techniques, especially those that possess three-dimensional attributes, such as the comparative molecular field analysis (CoMFA), are frequently used in modern-day drug design and other related rese...
A large number of dissolution data were measured and integrated into a previously constructed tablet database composed of 14 kinds of compounds as model active pharmaceutical ingredients (APIs) with contents ranging from 10 to 80%. The database has c...