The past decade has seen a number of impressive developments in predictive chemistry
and reaction informatics driven by machine learning applications to computer-aided …

Drug discovery and repositioning are important processes for the pharmaceutical industry.
These processes demand a high investment in resources and are time-consuming. Several …

Human ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big
concern during drug development in the pharmaceutical industry. Failure or inhibition of …

Statistical pattern recognition is a very active area of study andresearch, which has seen
many advances in recent years. New andemerging applications-such as data mining, web …

Chemists can be skeptical in using deep learning (DL) in decision making, due to the lack of
interpretability in “black-box” models. Explainable artificial intelligence (XAI) is a branch of …

Docking scoring functions are notoriously weak predictors of binding affinity. They typically
assign a common set of weights to the individual energy terms that contribute to the overall …

The design of novel, safe, and effective drugs to treat human diseases is a challenging
venture, with toxicity being one of the main sources of attrition at later stages of …

The application of Explainable Artificial Intelligence (XAI) in the field of chemistry has
garnered growing interest for its potential to justify the prediction of black-box machine …

Background: Signal transducers and activators of the transcription (STAT) family is
composed of seven structurally similar and highly conserved members, including STAT1 …

Ubiquitination, one of the most important post-translational modifications of proteins, occurs
when ubiquitin (a small 76-amino acid protein) is attached to lysine on a target protein. It …