Výsledky vyhledávání - "in silico structure generation"

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Autor: Chris de Graaf, Noel M. O'Boyle, Robert T. Smith, Morgan Thomas, Andreas Bender

Publikováno v: Journal of Cheminformatics
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-20 (2021)

Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular descriptors or ligand-based predictive

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39c353bd6f4390c0e456a9d3da831919
http://europepmc.org/articles/PMC8117600

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Structure‐based identification of dual ligands at the A 2A R and PDE10A with anti‐proliferative effects in lung cancer cell‐lines

Autor: Leen Kalash, Marcel Bermudez, Graham Ladds, Ian Winfield, Dewi Safitri, Sabrina Carvalho, Robert C. Glen, Andreas Bender

Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-17 (2021)
Journal of Cheminformatics

Enhanced/prolonged cAMP signalling has been suggested as a suppressor of cancer proliferation. Interestingly, two key modulators that elevate cAMP, the A2A receptor (A2AR) and phosphodiesterase 10A (PDE10A), are differentially co-expressed in various

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46a6d65238905c66462260ad45998e0f

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Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics

Autor: Lochana C. Menikarachchi, Ritvik Dubey, Dennis W. Hill, Daniel N. Brush, David F. Grant

Publikováno v: Metabolites, Vol 6, Iss 2, p 17 (2016)

Metabolite structure identification remains a significant challenge in nontargeted metabolomics research. One commonly used strategy relies on searching biochemical databases using exact mass. However, this approach fails when the database does not c

Externí odkaz: https://doaj.org/article/ffc439b59be541c7b6e797042d03640e

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Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics

Autor: Dennis W. Hill, Daniel N Brush, Ritvik Dubey, David F. Grant, Lochana C. Menikarachchi

Publikováno v: Metabolites; Volume 6; Issue 2; Pages: 17
Metabolites, Vol 6, Iss 2, p 17 (2016)
Metabolites

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::555dd95cfa019e6509ff1f25a1875ead

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Akademický článek

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