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Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group.
Published in:
Nature Reviews Drug Discovery, 2012, v. 11, n. 9, p. 730, doi. 10.1038/nrd3503-c2
By:
- Orchard, Sandra;
- Al-Lazikani, Bissan;
- Bryant, Steve;
- Clark, Dominic;
- Calder, Elizabeth;
- Dix, Ian;
- Engkvist, Ola;
- Forster, Mark;
- Gaulton, Anna;
- Gilson, Michael;
- Glen, Robert;
- Grigorov, Martin;
- Hammond-Kosack, Kim;
- Harland, Lee;
- Hopkins, Andrew;
- Larminie, Christopher;
- Lynch, Nick;
- Mann, Romeena K.;
- Murray-Rust, Peter;
- Piparo, Elena Lo
Publication type:
Article
Minimum information about a bioactive entity (MIABE).
Published in:
2011
By:
- Orchard, Sandra;
- Al-Lazikani, Bissan;
- Bryant, Steve;
- Clark, Dominic;
- Calder, Elizabeth;
- Dix, Ian;
- Engkvist, Ola;
- Forster, Mark;
- Gaulton, Anna;
- Gilson, Michael;
- Glen, Robert;
- Grigorov, Martin;
- Hammond-Kosack, Kim;
- Harland, Lee;
- Hopkins, Andrew;
- Larminie, Christopher;
- Lynch, Nick;
- Mann, Romeena K.;
- Murray-Rust, Peter;
- Lo Piparo, Elena
Publication type:
journal article
ChEMBL: towards direct deposition of bioassay data.
Published in:
Nucleic Acids Research, 2019, v. 47, n. D1, p. D930, doi. 10.1093/nar/gky1075
By:
- Mendez, David;
- Gaulton, Anna;
- Bento, A Patrícia;
- Chambers, Jon;
- De Veij, Marleen;
- Félix, Eloy;
- Magariños, María Paula;
- Mosquera, Juan F;
- Mutowo, Prudence;
- Nowotka, Michał;
- Gordillo-Marañón, María;
- Hunter, Fiona;
- Junco, Laura;
- Mugumbate, Grace;
- Rodriguez-Lopez, Milagros;
- Atkinson, Francis;
- Bosc, Nicolas;
- Radoux, Chris J;
- Segura-Cabrera, Aldo;
- Hersey, Anne
Publication type:
Article
Pharos: Collating protein information to shed light on the druggable genome.
Published in:
Nucleic Acids Research, 2017, v. 45, n. D1, p. D995, doi. 10.1093/nar/gkw1072
By:
- Dac-Trung Nguyen;
- Mathias, Stephen;
- Bologa, Cristian;
- Brunak, Soren;
- Fernandez, Nicolas;
- Gaulton, Anna;
- Hersey, Anne;
- Holmes, Jayme;
- Jensen, Lars Juhl;
- Karlsson, Anneli;
- Guixia Liu;
- Ma'ayan, Avi;
- Mandava, Geetha;
- Mani, Subramani;
- Mehta, Saurabh;
- Overington, John;
- Patel, Juhee;
- Rouillard, Andrew D.;
- Schürer, Stephan;
- Sheils, Timothy
Publication type:
Article
Open Targets: a platform for therapeutic target identification and validation.
Published in:
Nucleic Acids Research, 2017, v. 45, n. D1, p. D985, doi. 10.1093/nar/gkw1055
By:
- Koscielny, Gautier;
- An, Peter;
- Carvalho-Silva, Denise;
- Cham, Jennifer A.;
- Fumis, Luca;
- Gasparyan, Rippa;
- Hasan, Samiul;
- Karamanis, Nikiforos;
- Maguire, Michael;
- Papa, Eliseo;
- Pierleoni, Andrea;
- Pignatelli, Miguel;
- Platt, Theo;
- Rowland, Francis;
- Wankar, Priyanka;
- Bento, A. Patrícia;
- Burdett, Tony;
- Fabregat, Antonio;
- Forbes, Simon;
- Gaulton, Anna
Publication type:
Article
The ChEMBL database in 2017.
Published in:
Nucleic Acids Research, 2017, v. 45, n. D1, p. D945, doi. 10.1093/nar/gkw1074
By:
- Gaulton, Anna;
- Hersey, Anne;
- Nowotka, Michał;
- Bento, A. Patrícia;
- Chambers, Jon;
- Mendez, David;
- Mutowo, Prudence;
- Atkinson, Francis;
- Bellis, Louisa J.;
- Cibrián-Uhalte, Elena;
- Davies, Mark;
- Dedman, Nathan;
- Karlsson, Anneli;
- Magariños, María Paula;
- Overington, John P.;
- Papadatos, George;
- Smit, Ines;
- Leach, Andrew R.
Publication type:
Article
SureChEMBL: a large-scale, chemically annotated patent document database.
Published in:
Nucleic Acids Research, 2016, v. 44, p. D1220, doi. 10.1093/nar/gkv1253
By:
- Papadatos, George;
- Davies, Mark;
- Dedman, Nathan;
- Chambers, Jon;
- Gaulton, Anna;
- Siddle, James;
- Koks, Richard;
- Irvine, Sean A.;
- Pettersson, Joe;
- Goncharoff, Nicko;
- Hersey, Anne;
- Overington, John P.
Publication type:
Article
ChEMBL web services: streamlining access to drug discovery data and utilities.
Published in:
Nucleic Acids Research, 2015, v. 43, n. W1, p. W612, doi. 10.1093/nar/gkv352
By:
- Davies, Mark;
- Nowotka, Michał;
- Papadatos, George;
- Dedman, Nathan;
- Gaulton, Anna;
- Atkinson, Francis;
- Bellis, Louisa;
- Overington, John P.
Publication type:
Article
The complex portal - an encyclopaedia of macromolecular complexes.
Published in:
Nucleic Acids Research, 2015, v. 43, n. D1, p. D479, doi. 10.1093/nar/gku975
By:
- Meldal, Birgit H.M.;
- Forner-Martinez, Oscar;
- Costanzo, Maria C.;
- Dana, Jose;
- Demeter, Janos;
- Dumousseau, Marine;
- Dwight, Selina S.;
- Gaulton, Anna;
- Licata, Luana;
- Melidoni, Anna N.;
- Ricard-Blum, Sylvie;
- Roechert, Bernd;
- Skyzypek, Marek S.;
- Tiwari, Manu;
- Velankar, Sameer;
- Wong, Edith D.;
- Hermjakob, Henning;
- Orchard, Sandra
Publication type:
Article
The ChEMBL bioactivity database: an update.
Published in:
Nucleic Acids Research, 2014, v. 42, n. D1, p. D1083, doi. 10.1093/nar/gkt1031
By:
- Bento, A. Patrícia;
- Gaulton, Anna;
- Hersey, Anne;
- Bellis, Louisa J.;
- Chambers, Jon;
- Davies, Mark;
- Krüger, Felix A.;
- Light, Yvonne;
- Mak, Lora;
- McGlinchey, Shaun;
- Nowotka, Michal;
- Papadatos, George;
- Santos, Rita;
- Overington, John P.
Publication type:
Article
ChEMBL: a large-scale bioactivity database for drug discovery.
Published in:
Nucleic Acids Research, 2012, p. D1100, doi. 10.1093/nar/gkr777
By:
- Gaulton, Anna;
- Bellis, Louisa J.;
- Bento, A. Patricia;
- Chambers, Jon;
- Davies, Mark;
- Hersey, Anne;
- Light, Yvonne;
- McGlinchey, Shaun;
- Michalovich, David;
- Al-Lazikani, Bissan;
- Overington, John P.
Publication type:
Article
Validation of lipid-related therapeutic targets for coronary heart disease prevention using human genetics.
Published in:
Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-25731-z
By:
- Gordillo-Marañón, María;
- Zwierzyna, Magdalena;
- Charoen, Pimphen;
- Drenos, Fotios;
- Chopade, Sandesh;
- Shah, Tina;
- Engmann, Jorgen;
- Chaturvedi, Nishi;
- Papacosta, Olia;
- Wannamethee, Goya;
- Wong, Andrew;
- Sofat, Reecha;
- Kivimaki, Mika;
- Price, Jackie F.;
- Hughes, Alun D.;
- Gaunt, Tom R.;
- Lawlor, Deborah A.;
- Gaulton, Anna;
- Hingorani, Aroon D.;
- Schmidt, Amand F.
Publication type:
Article
PSICQUIC and PSISCORE: accessing and scoring molecular interactions.
Published in:
2011
By:
- Aranda, Bruno;
- Blankenburg, Hagen;
- Kerrien, Samuel;
- Brinkman, Fiona S. L.;
- Ceol, Arnaud;
- Chautard, Emilie;
- Dana, Jose M.;
- De Las Rivas, Javier;
- Dumousseau, Marine;
- Galeota, Eugenia;
- Gaulton, Anna;
- Goll, Johannes;
- Hancock, Robert E. W.;
- Isserlin, Ruth;
- Jimenez, Rafael C.;
- Kerssemakers, Jules;
- Khadake, Jyoti;
- Lynn, David J.;
- Michaut, Magali;
- O'Kelly, Gavin
Publication type:
Letter to the Editor
A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL.
Published in:
Journal of Biomedical Semantics, 2016, v. 7, p. 1, doi. 10.1186/s13326-016-0102-0
By:
- Mutowo, Prudence;
- Bento, A. Patrícia;
- Dedman, Nathan;
- Gaulton, Anna;
- Hersey, Anne;
- Lomax, Jane;
- Overington, John P.
Publication type:
Article
Functional assignment of MAPK phosphatase domains.
Published in:
Proteins, 2007, v. 69, n. 1, p. 19, doi. 10.1002/prot.21477
By:
- Nordle, Anna K.L.;
- Rios, Pablo;
- Gaulton, Anna;
- Pulido, Rafael;
- Attwood, Teresa K.;
- Tabernero, Lydia
Publication type:
Article
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.
Published in:
Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0097-z
By:
- Senger, Stefan;
- Bartek, Luca;
- Papadatos, George;
- Gaulton, Anna
Publication type:
Article
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
Published in:
Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5
By:
- Chambers, Jon;
- Davies, Mark;
- Gaulton, Anna;
- Papadatos, George;
- Hersey, Anne;
- Overington, John
Publication type:
Article
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
Published in:
Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5
By:
- Chambers, Jon;
- Davies, Mark;
- Gaulton, Anna;
- Papadatos, George;
- Hersey, Anne;
- Overington, John
Publication type:
Article
UniChem: a unified chemical structure cross-referencing and identifier tracking system.
Published in:
Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-3
By:
- Chambers, Jon;
- Davies, Mark;
- Gaulton, Anna;
- Hersey, Anne;
- Velankar, Sameer;
- Petryszak, Robert;
- Hastings, Janna;
- Bellis, Louisa;
- McGlinchey, Shaun;
- Overington, John P.
Publication type:
Article
Improving the odds of drug development success through human genomics: modelling study.
Published in:
Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-54849-w
By:
- Hingorani, Aroon D.;
- Kuan, Valerie;
- Finan, Chris;
- Kruger, Felix A.;
- Gaulton, Anna;
- Chopade, Sandesh;
- Sofat, Reecha;
- MacAllister, Raymond J.;
- Overington, John P.;
- Hemingway, Harry;
- Denaxas, Spiros;
- Prieto, David;
- Casas, Juan Pablo
Publication type:
Article
Motif3D: relating protein sequence motifs to 3D structure.
Published in:
Nucleic Acids Research, 2003, v. 31, n. 13, p. 3333, doi. 10.1093/nar/gkg534
By:
- Gaulton, Anna;
- Attwood, Teresa K.
Publication type:
Article
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery".
Published in:
2019
By:
- Bosc, Nicolas;
- Atkinson, Francis;
- Félix, Eloy;
- Gaulton, Anna;
- Hersey, Anne;
- Leach, Andrew R.
Publication type:
Letter
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.
Published in:
Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-018-0325-4
By:
- Bosc, Nicolas;
- Atkinson, Francis;
- Felix, Eloy;
- Gaulton, Anna;
- Hersey, Anne;
- Leach, Andrew R.
Publication type:
Article
Chemical, Target, and Bioactive Properties of Allosteric Modulation.
Published in:
PLoS Computational Biology, 2014, v. 10, n. 4, p. 1, doi. 10.1371/journal.pcbi.1003559
By:
- van Westen, Gerard J. P.;
- Gaulton, Anna;
- Overington, John P.
Publication type:
Article
The druggable genome and support for target identification and validation in drug development.
Published in:
Science Translational Medicine, 2017, v. 9, n. 383, p. 1, doi. 10.1126/scitranslmed.aag1166
By:
- Finan, Chris;
- Gaulton, Anna;
- Kruger, Felix A.;
- Lumbers, R. Thomas;
- Shah, Tina;
- Engmann, Jorgen;
- Galver, Luana;
- Kelley, Ryan;
- Karlsson, Anneli;
- Santos, Rita;
- Overington, John P.;
- Hingorani, Aroon D.;
- Casas, Juan P.
Publication type:
Article
Activity, assay and target data curation and quality in the ChEMBL database.
Published in:
Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 9, p. 885, doi. 10.1007/s10822-015-9860-5
By:
- Papadatos, George;
- Gaulton, Anna;
- Hersey, Anne;
- Overington, John
Publication type:
Article
Illuminating the druggable genome through patent bioactivity data.
Published in:
PeerJ, 2023, p. 1, doi. 10.7717/peerj.15153
By:
- Magariños, Maria P.;
- Gaulton, Anna;
- Félix, Eloy;
- Kiziloren, Tevfik;
- Arcila, Ricardo;
- Oprea, Tudor I.;
- Leach, Andrew R.
Publication type:
Article
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods.
Published in:
Nucleic Acids Research, 2024, v. 52, n. D1, p. D1180, doi. 10.1093/nar/gkad1004
By:
- Zdrazil, Barbara;
- Felix, Eloy;
- Hunter, Fiona;
- Manners, Emma J;
- Blackshaw, James;
- Corbett, Sybilla;
- de Veij, Marleen;
- Ioannidis, Harris;
- Lopez, David Mendez;
- Mosquera, Juan F;
- Magarinos, Maria Paula;
- Bosc, Nicolas;
- Arcila, Ricardo;
- Kizilören, Tevfik;
- Gaulton, Anna;
- Bento, A Patrícia;
- Adasme, Melissa F;
- Monecke, Peter;
- Landrum, Gregory A;
- Leach, Andrew R
Publication type:
Article
Biomedical data analyses facilitated by open cheminformatics workflows.
Published in:
Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00718-8
By:
- Nittinger, Eva;
- Clark, Alex;
- Gaulton, Anna;
- Zdrazil, Barbara
Publication type:
Article
PPDMs—a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains.
Published in:
Bioinformatics, 2015, v. 31, n. 5, p. 776, doi. 10.1093/bioinformatics/btu711
By:
- Kruger, Felix A.;
- Gaulton, Anna;
- Nowotka, Michal;
- Overington, John P.
Publication type:
Article
The EBI RDF platform: linked open data for the life sciences.
Published in:
Bioinformatics, 2014, v. 30, n. 9, p. 1338, doi. 10.1093/bioinformatics/btt765
By:
- Jupp, Simon;
- Malone, James;
- Bolleman, Jerven;
- Brandizi, Marco;
- Davies, Mark;
- Garcia, Leyla;
- Gaulton, Anna;
- Gehant, Sebastien;
- Laibe, Camille;
- Redaschi, Nicole;
- Wimalaratne, Sarala M.;
- Martin, Maria;
- Le Novère, Nicolas;
- Parkinson, Helen;
- Birney, Ewan;
- Jenkinson, Andrew M.
Publication type:
Article

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