In recent years, molecular deep generative models have attracted much attention for its
application in de novo drug design. The data-driven molecular deep generative model …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

Machine learning-based drug discovery success depends on molecular representation. Yet
traditional molecular fingerprints omit both the protein and pointers back to structural …

Computational methods play a pivotal role in drug discovery and are widely applied in
virtual screening, structure optimization, and compound activity profiling. Over the last …

Background: Alstonia boonei, belonging to the family Apocynaceae, is one of the best-
known medicinal plants in Africa and Asia. Stem back preparations are traditionally used as …

In this article, the upgrading process of the structure-based virtual screening (SBVS) protocol
targeting acetylcholinesterase (AChE) previously published in 2017 is presented. The …

Kokumi is a subtle sensation characterized by a sense of fullness, continuity, and thickness.
Traditional methods of taste discovery and analysis, including those of kokumi, have been …

Peregrin is marked as a potential drug target due to its pivotal role in the epigenetic
maintenance of cellular metabolism. It is counted among those of the bromodomain …

Compared to traditional methods, using machine learning to assess or predict the odor of
molecules can save costs in various aspects. Our research aims to collect molecules with …

Rice (Oryza sativa L.) is one of the primary sources of energy and nutrients needed by the
body, and rice resistant starch (RRS) has been found to have hypoglycemic effects …