Cargando…

The ChEMBL database as linked open data

BACKGROUND: Making data available as Linked Data using Resource Description Framework (RDF) promotes integration with other web resources. RDF documents can natively link to related data, and others can link back using Uniform Resource Identifiers (URIs). RDF makes the data machine-readable and uses...

Descripción completa

Detalles Bibliográficos
Autores principales:	Willighagen, Egon L, Waagmeester, Andra, Spjuth, Ola, Ansell, Peter, Williams, Antony J, Tkachenko, Valery, Hastings, Janna, Chen, Bin, Wild, David J
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2013
Materias:	Methodology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3700754/ https://www.ncbi.nlm.nih.gov/pubmed/23657106 http://dx.doi.org/10.1186/1758-2946-5-23

Ejemplares similares

The ChEMBL database in 2017
por: Gaulton, Anna, et al.
Publicado: (2017)

The ChEMBL bioactivity database: an update
por: Bento, A. Patrícia, et al.
Publicado: (2014)

ChEMBL-Likeness Score and Database GDBChEMBL
por: Bühlmann, Sven, et al.
Publicado: (2020)

ChEMBL: a large-scale bioactivity database for drug discovery
por: Gaulton, Anna, et al.
Publicado: (2012)

Activity, assay and target data curation and quality in the ChEMBL database
por: Papadatos, George, et al.
Publicado: (2015)

ChEMBL: towards direct deposition of bioassay data
por: Mendez, David, et al.
Publicado: (2019)

Using ChEMBL to Complement Schistosome Drug Discovery
por: Padalino, Gilda, et al.
Publicado: (2023)

The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
por: Awale, Mahendra, et al.
Publicado: (2017)

Enhanced taxonomy annotation of antiviral activity data from ChEMBL
por: Nikitina, Anastasia A, et al.
Publicado: (2019)

Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
por: Mok, N. Yi, et al.
Publicado: (2011)

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus
por: Papadatos, George, et al.
Publicado: (2014)

ChEMBL web services: streamlining access to drug discovery data and utilities
por: Davies, Mark, et al.
Publicado: (2015)

Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database
por: Southan, Christopher, et al.
Publicado: (2013)

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
por: Mayr, Andreas, et al.
Publicado: (2018)

Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn Drugs
por: Hunter, Fiona M.I., et al.
Publicado: (2021)

Machine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial Compounds
por: Diéguez-Santana, Karel, et al.
Publicado: (2022)

Examination of molecular space and feasible structures of bioactive components of humic substances by FTICR MS data mining in ChEMBL database
por: Orlov, Alexey A., et al.
Publicado: (2019)

A Plasmodium falciparum protein tyrosine phosphatase inhibitor identified from the ChEMBL‐NTD database blocks parasite growth
por: Pandey, Rajan, et al.
Publicado: (2021)

PPDMs—a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains
por: Kruger, Felix A., et al.
Publicado: (2015)

Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2
por: Czeleń, Przemysław, et al.
Publicado: (2015)

Perturbation-Theory Machine Learning (PTML) Multilabel Model of the ChEMBL Dataset of Preclinical Assays for Antisarcoma Compounds
por: Cabrera-Andrade, Alejandro, et al.
Publicado: (2020)

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
por: Lenselink, Eelke B., et al.
Publicado: (2017)

Towards interoperable and reproducible QSAR analyses: Exchange of datasets
por: Spjuth, Ola, et al.
Publicado: (2010)

Applications of the InChI in cheminformatics with the CDK and Bioclipse
por: Spjuth, Ola, et al.
Publicado: (2013)

Potential anti‐SARS‐CoV‐2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease
por: Tsuji, Motonori
Publicado: (2020)

A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL
por: Mutowo, Prudence, et al.
Publicado: (2016)

XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services
por: Wagener, Johannes, et al.
Publicado: (2009)

Importance of glutamine 189 flexibility in SARS-CoV-2 main protease: Lesson learned from in silico virtual screening of ChEMBL database and molecular dynamics
por: Said, Mohamed A., et al.
Publicado: (2021)

A new ChEMBL dataset for the similarity-based target fishing engine FastTargetPred: Annotation of an exhaustive list of linear tetrapeptides
por: Tanwar, Shivalika, et al.
Publicado: (2022)

Template CoMFA Generates Single 3D-QSAR Models that, for Twelve of Twelve Biological Targets, Predict All ChEMBL-Tabulated Affinities
por: Cramer, Richard D.
Publicado: (2015)

XMetDB: an open access database for xenobiotic metabolism
por: Spjuth, Ola, et al.
Publicado: (2016)

A protocol for adding knowledge to Wikidata: aligning resources on human coronaviruses
por: Waagmeester, Andra, et al.
Publicado: (2021)

SureChEMBL: a large-scale, chemically annotated patent document database
por: Papadatos, George, et al.
Publicado: (2016)

The EMBL Nucleotide Sequence Database
por: Kanz, Carola, et al.
Publicado: (2005)

PubChemRDF: towards the semantic annotation of PubChem compound and substance databases
por: Fu, Gang, et al.
Publicado: (2015)

Virtual Screening and Quantum Chemistry Analysis for SARS-CoV-2 RNA-Dependent RNA Polymerase Using the ChEMBL Database: Reproduction of the Remdesivir-RTP and Favipiravir-RTP Binding Modes Obtained from Cryo-EM Experiments with High Binding Affinity
por: Tsuji, Motonori
Publicado: (2022)

EMBL Nucleotide Sequence Database in 2006
por: Kulikova, Tamara, et al.
Publicado: (2007)

Linking the Resource Description Framework to cheminformatics and proteochemometrics
por: Willighagen, Egon L, et al.
Publicado: (2011)

Understanding signaling and metabolic paths using semantified and harmonized information about biological interactions
por: Miller, Ryan A., et al.
Publicado: (2022)

EMBL Nucleotide Sequence Database: developments in 2005
por: Cochrane, Guy, et al.
Publicado: (2006)

Cannot write session to /tmp/vufind_sessions/sess_lsc9ndf41eln9u1909r64rgjhr