These notebooks are Python 3 compatible. Each protocol and Jupyter notebook has its own test folder for testing and reproducibility evaluation. For all notebooks, the demonstration includes the use of ...

Protein structures are inherently dynamic, and accurate ligand-bound conformations are fundamental to structure-based drug design. However, these conformations are often challenging to obtain in ...

Affinity-mediated drug delivery utilizes electrostatic, hydrophobic, or other non-covalent interactions between molecules and a polymer to extend the timeframe of drug release. Cyclodextrin polymers ...

You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters ...

The objectives of this study were to determine the inhibitory activity of naturally occurring chalcones on BSH in vitro and to investigate the inhibitory mechanisms of two newly identified potent ...

N-Acylethanolamines (NAEs) are a class of functional long-chain lipids that are ubiquitous in animal tissues including arachidonyl ethanolamide (anandamide, AEA), oleoylethanolamide (OEA), and ...

ATP-gated P2X receptors are trimeric ion channels, as recently confirmed by X-ray crystallography. However, the structure was solved without ATP and even though extracellular intersubunit cavities ...

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking ...