Structure-Based Discovery of Novel Glycinergic Modulators
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.2998
Abstract: Marijuana's analgesic effects can be attributed to the allosteric modulation of glycine receptors (GlyRs) by Δ9-tetrahydrocannabinol (THC). GlyRs are pentameric ligand-gated chloride channels that control inhibitory neurotransmission in the brainstem and spinal cord. The glycinergic… read more here.
Keywords: based discovery; binding site; structure based; thc binding ... See more keywords
Target-Based Discovery of an Inhibitor of the Regulatory Phosphatase PPP1R15B
Sign Up to like & getrecommendations! Published in 2018 at "Cell"
DOI: 10.1016/j.cell.2018.06.030
Abstract: Summary Protein phosphorylation is a prevalent and ubiquitous mechanism of regulation. Kinases are popular drug targets, but identifying selective phosphatase inhibitors has been challenging. Here, we used surface plasmon resonance to design a method to… read more here.
Keywords: target based; phosphatase; based discovery; target ... See more keywords
Experience-based discovery (EBD) of aryl hydrazines as new scaffolds for the development of LSD1/KDM1A inhibitors.
Sign Up to like & getrecommendations! Published in 2019 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2019.01.075
Abstract: Phenelzine was first employed to design new aryl hydrazine-based LSD1 inhibitors based on the experience-based discovery (EBD) strategy. Among these compounds, D8 potently inhibited LSD1 (IC50 = 882.30 nM) in a reversible manner. Compound D8 was selective to… read more here.
Keywords: based discovery; aryl hydrazines; experience based; hydrazines new ... See more keywords
Structure-Based Discovery of Potential Fungicides as Succinate Ubiquinone Oxidoreductase Inhibitors.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.6b05134
Abstract: A series of diphenyl ether-containing pyrazole-carboxamide derivatives was designed and synthesized as new succinate ubiquinone oxidoreductase (SQR) inhibitors. This highly potent molecular scaffold was developed from a moderately activie hit 3, obtained from our previous… read more here.
Keywords: ubiquinone oxidoreductase; based discovery; succinate ubiquinone; structure based ... See more keywords
Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.3c00249
Abstract: In recent years, the selective inhibition of FKBP51 has emerged as a possible treatment for chronic pain, obesity-induced diabetes, or depression. All currently known advanced FKBP51-selective inhibitors, including the widely used SAFit2, contain a cyclohexyl… read more here.
Keywords: discovery new; based discovery; selectivity; new selectivity ... See more keywords
A Molecular Networking Based Discovery of Diketopiperazine Heterodimers and Aspergillicins from Aspergillus caelatus.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of natural products"
DOI: 10.1021/acs.jnatprod.1c00526
Abstract: The number of species in Aspergillus section Flavi has recently increased to 36 and includes some of the most important and well-known species in the genus Aspergillus. Numerous secondary metabolites, especially mycotoxins, have been reported… read more here.
Keywords: networking; based discovery; caelatus; diketopiperazine ... See more keywords
Genomics- and Peptidomics-Based Discovery of Conserved and Novel Neuropeptides in the American Cockroach.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of proteome research"
DOI: 10.1021/acs.jproteome.0c00596
Abstract: As a model hemimetabolous insect species and an invasive urban pest that is globally distributed, the American cockroach, Periplaneta americana, is of great interest in both basic and applied research. Previous studies on P. americana… read more here.
Keywords: cockroach; based discovery; genomics peptidomics; neuropeptides american ... See more keywords
Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Enzyme Inhibition and Medicinal Chemistry"
DOI: 10.1080/14756366.2022.2132486
Abstract: Abstract Ligand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, Mpro.… read more here.
Keywords: coronavirus main; based discovery; main protease; ligand based ... See more keywords
Literature-based discovery: addressing the issue of the subpar evaluation methodology
Sign Up to like & getrecommendations! Published in 2023 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btad090
Abstract: The author argues that the field of Literature-Based Discovery (LBD) is built on sand, due to a lack of appropriate evaluation method. The field is considered mature and a healthy number of papers are published… read more here.
Keywords: evaluation; literature based; issue; methodology ... See more keywords
Quantifying and filtering knowledge generated by literature based discovery
Sign Up to like & getrecommendations! Published in 2017 at "BMC Bioinformatics"
DOI: 10.1186/s12859-017-1641-9
Abstract: BackgroundLiterature based discovery (LBD) automatically infers missed connections between concepts in literature. It is often assumed that LBD generates more information than can be reasonably examined.MethodsWe present a detailed analysis of the quantity of hidden… read more here.
Keywords: hidden knowledge; based discovery; knowledge; step ... See more keywords
Neural networks for open and closed Literature-based Discovery
Sign Up to like & getrecommendations! Published in 2020 at "PLoS ONE"
DOI: 10.1371/journal.pone.0232891
Abstract: Literature-based Discovery (LBD) aims to discover new knowledge automatically from large collections of literature. Scientific literature is growing at an exponential rate, making it difficult for researchers to stay current in their discipline and easy… read more here.
Keywords: lbd; literature; based discovery; neural networks ... See more keywords