Variational graph encoders effectively combine graph convolutional networks with variational autoencoders, and have been widely employed for biomedical graph-structured data. Lam and colleagues ...

A team of Vanderbilt researchers has created a new series of drug candidates against a hard-to-target receptor involved in the formation of blood clots. The research, spearheaded by the labs of Jens ...

This review offers an overview of advanced in silico methods crucial for drug discovery, emphasizing their integration with data science, and investigates the effectiveness of data science, machine ...

The drug development pipeline is a costly and lengthy process. Identifying high-quality "hit" compounds—those with high potency, selectivity, and favorable metabolic properties—at the earliest stages ...