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Published in 2017 at "Scientific Reports"
DOI: 10.1038/srep40053
Abstract: The glycine-binding site of the N-methyl-D-aspartate receptor (NMDAR) subunit GluN1 is a potential pharmacological target for neurodegenerative disorders. A novel combinatorial ensemble docking scheme using ligand and protein conformation ensembles and customized support vector machine…
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Keywords:
svm;
docking scheme;
ensemble docking;
scheme ... See more keywords
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Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc00841f
Abstract: Proteins can sample a broad landscape as they undergo conformational transition between different functional states. At the same time, as key players in almost all cellular processes, proteins are important drug targets. Considering the different…
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Keywords:
ensemble docking;
extended ensemble;
affinity;
large scale ... See more keywords
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Published in 2018 at "BMC Bioinformatics"
DOI: 10.1186/s12859-018-2222-2
Abstract: BackgroundIn the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding…
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Keywords:
fully flexible;
ensemble docking;
method;
model ... See more keywords
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Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24098161
Abstract: The assembly of the Amyloid-β peptide (Aβ) into toxic oligomers and fibrils is associated with Alzheimer’s disease and dementia. Therefore, disrupting amyloid assembly by direct targeting of the Aβ monomeric form with small molecules or…
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Keywords:
ensemble docking;
identification catechins;
monomeric ensemble;
catechins binding ... See more keywords