Virtual fragment screening on GPCRs: a case study on dopamine D3 and histamine H4 receptors.
By Márton Vass, É. Schmidt, Ferenc Horti, G. Keserű. 2014
52 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Molecular Biology, Computational Chemistry & Drug Discovery
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In Computational Theory and Mathematics
In Molecular Biology
In Computational Chemistry & Drug Discovery
Citations in the corpus
- A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets (2015, methodology): “Both the single and ensemble structures were found to be suitable for screening against GPCRs; little overlap was observed between the leads from the two receptors (36).”
- Molecular dynamics simulations and novel drug discovery (2018, background): “sampled the representative receptor conformations of dopamine D3 and histamine H4 receptors by MD simulations and achieved hit rates ranging from 16 to 32% in vitro [126].”