PyMOL, a cross‐platform molecular graphics tool, has been widely used for three‐
dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron …

Artificial Intelligence revolutionizes the drug development process that can quickly identify
potential biologically active compounds from millions of candidate within a short period. The …

Computationally identifying new targets for existing drugs has drawn much attention in drug
repurposing due to its advantages over de novo drugs, including low risk, low costs, and …

Introduction: A central premise of medicinal chemistry is that structurally similar molecules
exhibit similar biological activities. Molecular fingerprints encode properties of small …

The present article reviews published efforts to study acetylcholinesterase and
butyrylcholinesterase structure and function using computer-based modeling and simulation …

Osteoporosis is a major public health problem. Currently, there are no orally available
therapies that increase bone formation. Intermittent parathyroid hormone (PTH) stimulates …

Kokumi is an important taste perception whose chemical basis still needs clarifications and
for which the development of high-throughput tools of analysis is desirable. The activation of …

Background Recent reports have highlighted the significance of plant bioactive components
in drug development targeting neurodegenerative disorders such as Alzheimer's disease …

HIGHLIGHTS Many CNS targets are being explored for multi-target drug design New
databases and cheminformatic methods enable prediction of primary pharmaceutical target …

We have developed a new system, ProBiS-Dock, which can be used to determine the
different types of protein binding sites for small ligands. The binding sites identified this way …