The crystal structure of a second G protein–coupled receptor sheds light on these key pharmaceutical targets.

The SAIR database is designed to help scientists train AI models to better predict protein-ligand binding affinities for drug discovery.

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...

However, the receptor's low expression levels and instability have long hindered efforts to resolve its structure, leaving questions about how GnRH activates GnRHR unanswered.

Crystal engineering is the design of molecular solids with specific physical and chemical properties through an understanding and manipulation of intermolecular interactions.

The α7 nicotinic acetylcholine receptor (nAChR) is a recognized drug target for dementias of aging and certain developmental disorders. Two selective and potent α7-nAChR agonists, winnowed from a list ...

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We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP)─the problem of identifying the stable crystal structures that will form from a given molecule based ...