Deep learning bears promise for drug discovery, including advanced image analysis,
prediction of molecular structure and function, and automated generation of innovative …

There has been huge progress in the discovery of targeted cancer therapies in recent years.
However, even for the most successful and impactful cancer drugs which have been …

Peroxynitrite (ONOO−) plays a critical role in Alzheimer's disease (AD). To reveal the
ONOO− influx in AD brains, an activatable activity‐based fluorescence probe Rd‐DPA3 was …

Graph neural networks (GNNs) have been widely used in molecular property prediction, but
explaining their black-box predictions is still a challenge. Most existing explanation methods …

In the development of central nervous system (CNS) drugs, the blood–brain barrier (BBB)
restricts many drugs from entering the brain to exert therapeutic effects. Although many …

Alzheimer's disease (AD) has a complex pathophysiology that includes aggregation of
pathological proteins, impaired neurotransmission, increased oxidative stress, or microglia …

The strategy of utilizing nitrogen compounds in various biological applications has recently
emerged as a powerful approach to exploring novel classes of therapeutics to face the …

The highly-selective blood-brain barrier (BBB) prevents neurotoxic substances in blood from
crossing into the extracellular fluid of the central nervous system (CNS). As such, the BBB …

Quantitative structure–activity relationship (QSAR) and quantitative structure–property
relationship (QSPR) are established techniques to relate endpoints to molecular features …

The blood-brain barrier (BBB) is a selective and semipermeable boundary that maintains
homeostasis inside the central nervous system (CNS). The BBB permeability of compounds …