Searching for effective and selective anti‐inflammatory agents, our study involved designing
and synthesizing new pyrazole and pyrazolo [1, 5‐a] pyrimidine derivatives 4–11. The …

Importance: Drug-likeness of a compound is an overall assessment of its potential to
succeed in clinical trials, and is essential for economizing research expenditures by filtering …

The process of drug discovery is widely known to be lengthy and resource-intensive.
Artificial Intelligence approaches bring hope for accelerating the identification of molecules …

Early in silico assessment of the potential of a series of compounds to deliver a drug is one
of the major challenges in computer-assisted drug design. The goal is to identify the right …

Artificial intelligence (AI)-based molecular design methods, especially deep generative
models for generating novel molecule structures, have gratified our imagination to explore …

The drug development pipeline involves several stages including in vitro assays, in vivo
assays, and clinical trials. For candidate selection, it is important to consider that a …

Molecular similarity pervades much of our understanding and rationalization of chemistry.
This has become particularly evident in the current data-intensive era of chemical research …

Recent successes of foundation models in artificial intelligence have prompted the
emergence of large-scale chemical pre-trained models. Despite the growing interest in large …

Background Breast cancer, a leading cause of female mortality, is closely linked to mutations
in estrogen receptor beta (ESR2), particularly in the ligand‐binding domain, which …

Oral bioavailability is a pharmacokinetic property that plays an important role in drug
discovery. Recently developed computational models involve the use of molecular …