Introduction Collaborative computing has attracted great interest, enabling researchers
worldwide to come together and work seamlessly. Its relevance has never been so apparent …

Chemotherapy is the main method for controlling pancreatic cancer metastasis but the
prevalent chemotherapy resistance limits its utilization. The response of oxidation and …

Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …

Molecular docking is a widely used technique for leveraging protein structure for ligand
discovery, but it remains difficult to utilize due to limitations that have not been adequately …

Molecular docking is a standard technique in structure-based drug design (SBDD). It aims to
predict the 3D structure of a small molecule in the binding site of a receptor (often a protein) …

Purpose Currently, a number of medications for coronavirus disease 2019 (COVID-19)
treatment are tested in clinical trials; however, credible clinical studies are becoming …

Pyr4‐family terpene cyclases are noncanonical transmembrane terpene cyclases involved
in the biosynthesis of microbial meroterpenoids and catalyze diverse cyclization reactions …

Computer-aided drug design (CADD) approaches are playing an increasingly important role
in understanding the fundamentals of ligand-receptor interactions and helping medicinal …

Molecular docking advances early-stage drug discovery by predicting the geometries and
affinities of small-molecule compounds bound to drug-target receptors, predictions that …

Several platforms exist to perform molecular docking to computationally predict binders to a
specific protein target from a library of ligands. The reverse, that is, docking a single ligand to …