The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …

Target discovery is one of the essential steps in modern drug development, and the
identification of promising targets is fundamental for developing first-in-class drug. A variety …

Introduction In recent years, computational polypharmacology has gained significant
attention to study the promiscuous nature of drugs. Despite tremendous challenges …

The reductionist concept, based on the ligand–receptor interaction, is not a suitable model
for adaptogens, and herbal preparations affect multiple physiological functions, revealing …

Introduction Molecular docking has been consolidated as one of the most important methods
in the molecular modeling field. It has been recognized as a prominent tool in the study of …

Although several tools facilitating in silico drug design are available, their results are usually
difficult to integrate with publicly available information or require further processing to be …

The design of multi-target drugs acting simultaneously on multiple signaling pathways is a
growing field in medicinal chemistry, especially for the treatment of complex diseases, such …

In drug discovery, polypharmacology encompasses the use of small molecules with defined
multi‐target activity and in vivo effects resulting from multi‐target engagement. Multi‐target …

Estrogen deficiency derived from inhibition of estrogen biosynthesis is a typical condition of
postmenopausal women and breast cancer (BCs) patients undergoing antihormone therapy …

Prostate cancer (PC) is one of the most common types of cancer in males. Although early
stages of PC are generally associated with favorable outcomes, advanced phases of the …