Methods The effect of the active ingredients of Lycium barbarum in the treatment of liver cancer was verified by molecular docking, based on a previous study that examined the impact of Lycium ...

Porcine reproductive and respiratory syndrome virus (PRRSV) continues to devastate the global swine industry, yet the structural basis of how small molecules block its entry into host cells remains ...

Most people who separate their plastic waste for recycling assume the bulk of it will in fact be recycled. But current recycling methods, which "require sorting, grinding, cleaning, remelting and ...

Automated molecular docking pipeline for batch processing UniProt proteins and PubChem ligands using AutoDock Vina and Meeko. Zero-setup virtual screening with predefined drug-target pairs Here we ...

The pathogenesis of tendinopathy and the primary biological change in the tendon that precipitates pathology have generated several pathoaetiological models in the literature. The continuum model of ...

Thus, this molecular docking observation validated the fact that sugar osmolytes form several H bonds with α-LA and this H bonding might play a key role in the prevention of α-LA aggregation. Hence, ...

Molecular docking and validation of results The docking study was performed to analyse the inhibition role of phytochemicals against both domains of NS5 protein i.e. MTase and RdRp. The ligand and ...

This paper presents an analytical comparison of active and passive receiver models in diffusive molecular communication. In the active model, molecules are absorbed when they collide with the receiver ...

The drug discovery process is well known to be lengthy and costly, making it imperative that new approaches are explored to increase the efficiency with which novel therapeutic candidates can be ...

PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking This repo contains a PyTorch implementation for the paper PackDock: a Diffusion Based Side Chain Packing Model ...