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2020 – today
- 2023
[j24]Eva Nittinger, Alex Clark, Anna Gaulton
, Barbara Zdrazil:
Biomedical data analyses facilitated by open cheminformatics workflows. J. Cheminformatics 15(1): 46 (2023)- 2020
- [j23]A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach:
An open source chemical structure curation pipeline using RDKit. J. Cheminformatics 12(1): 51 (2020)
2010 – 2019
- 2019
- [j22]Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach:
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery. J. Cheminformatics 11(1): 4:1-4:16 (2019) - [j21]Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach:
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery". J. Cheminformatics 11(1): 64:1-64:3 (2019) - [j20]David Mendez, Anna Gaulton, A. Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Felix, María P. Magariños, Juan F. Mosquera, Prudence Mutowo-Meullenet, Michal Nowotka, María Gordillo-Marañón, Fiona M. I. Hunter, Laura Junco, Grace Mugumbate, Milagros Rodríguez-López, Francis Atkinson, Nicolas Bosc, Chris J. Radoux, Aldo Segura-Cabrera, Anne Hersey, Andrew R. Leach:
ChEMBL: towards direct deposition of bioassay data. Nucleic Acids Res. 47(Database-Issue): D930-D940 (2019) - 2017
- [j19]Anna Gaulton, Anne Hersey, Michal Nowotka, A. Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo-Meullenet, Francis Atkinson, Louisa J. Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María P. Magariños, John P. Overington, George Papadatos, Ines Smit, Andrew R. Leach:
The ChEMBL database in 2017. Nucleic Acids Res. 45(Database-Issue): D945-D954 (2017) - [j18]Gautier Koscielny, Peter An, Denise Carvalho-Silva, Jennifer A. Cham, Luca Fumis, Rippa Gasparyan, Samiul Hasan, Nikiforos Karamanis, Michael Maguire, Eliseo Papa, Andrea Pierleoni, Miguel Pignatelli, Theo Platt, Francis Rowland, Priyanka Wankar, A. Patrícia Bento, Tony Burdett, Antonio Fabregat, Simon A. Forbes, Anna Gaulton, Cristina Yenyxe González, Henning Hermjakob, Anne Hersey, Steven Jupe, Senay Kafkas, Maria Keays, Catherine Leroy, Francisco-Javier Lopez, María P. Magariños, James Malone, Johanna R. McEntyre, Alfonso Muñoz-Pomer Fuentes, Claire O'Donovan, Irene Papatheodorou, Helen E. Parkinson, Barbara Palka, Justin E. Paschall, Robert Petryszak, Naruemon Pratanwanich, Sirarat Sarntivijai, Gary Saunders, Konstantinos Sidiropoulos, Thomas Smith, Zbyslaw Sondka, Oliver Stegle, Y. Amy Tang, Edward Turner, Brendan W. Vaughan, Olga Vrousgou, Xavier Watkins, Maria Jesus Martin, Philippe Sanseau, Jessica Vamathevan, Ewan Birney, Jeffrey Barrett, Ian Dunham:
Open Targets: a platform for therapeutic target identification and validation. Nucleic Acids Res. 45(Database-Issue): D985-D994 (2017) - [j17]Dac-Trung Nguyen, Stephen L. Mathias, Cristian Bologa, Søren Brunak, Nicolas F. Fernandez, Anna Gaulton, Anne Hersey, Jayme Holmes, Lars Juhl Jensen, Anneli Karlsson, Guixia Liu, Avi Ma'ayan, Geetha Mandava, Subramani Mani, Saurabh Mehta, John P. Overington, Juhee Patel, Andrew D. Rouillard, Stephan C. Schürer, Timothy Sheils, Anton Simeonov, Larry A. Sklar, Noel Southall, Oleg Ursu, Dusica Vidovic, Anna Waller, Jeremy J. Yang, Ajit Jadhav, Tudor I. Oprea, Rajarshi Guha:
Pharos: Collating protein information to shed light on the druggable genome. Nucleic Acids Res. 45(Database-Issue): D995-D1002 (2017) - 2016
- [j16]Prudence Mutowo-Meullenet, A. Patrícia Bento, Nathan Dedman, Anna Gaulton, Anne Hersey, Jane Lomax, John P. Overington:
A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL. J. Biomed. Semant. 7: 59 (2016) - [j15]George Papadatos, Mark Davies, Nathan Dedman, Jon Chambers, Anna Gaulton, James Siddle, Richard Koks, Sean A. Irvine, Joe Pettersson, Nicholas T. Goncharoff, Anne Hersey, John P. Overington:
SureChEMBL: a large-scale, chemically annotated patent document database. Nucleic Acids Res. 44(Database-Issue): 1220-1228 (2016) - 2015
- [j14]Felix A. Krüger, Anna Gaulton, Michal Nowotka, John P. Overington:
PPDMs - a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains. Bioinform. 31(5): 776-778 (2015) - [j13]George Papadatos, Anna Gaulton, Anne Hersey, John P. Overington:
Activity, assay and target data curation and quality in the ChEMBL database. J. Comput. Aided Mol. Des. 29(9): 885-896 (2015) - [j12]Stefan Senger, Luca Bartek, George Papadatos, Anna Gaulton:
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents. J. Cheminformatics 7: 49:1-49:12 (2015) - [j11]Birgit H. M. Meldal, Oscar Forner-Martinez, Maria C. Costanzo, Jose M. Dana, Janos Demeter, Marine Dumousseau, Selina S. Dwight, Anna Gaulton, Luana Licata, Anna N. Melidoni, Sylvie Ricard-Blum, Bernd Roechert, Marek S. Skrzypek, Manu Tiwari, Sameer Velankar, Edith D. Wong, Henning Hermjakob, Sandra E. Orchard:
The complex portal - an encyclopaedia of macromolecular complexes. Nucleic Acids Res. 43(Database-Issue): 479-484 (2015) - [j10]Mark Davies, Michal Nowotka, George Papadatos, Nathan Dedman, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, John P. Overington:
ChEMBL web services: streamlining access to drug discovery data and utilities. Nucleic Acids Res. 43(Webserver-Issue): W612-W620 (2015) - [c2]Anna Gaulton, Lee Harland, Mark Davies, George Papadatos, Antonis Loizou, Nathan Dedman, Daniela Digles, Stian Soiland-Reyes, Valery Tkachenko, Stefan Senger, John P. Overington, Nick Lynch:
Semantic-Web Access to Patent Annotations. SWAT4LS 2015: 212-213 - 2014
- [j9]Simon Jupp, James Malone, Jerven T. Bolleman, Marco Brandizi, Mark Davies, Leyla J. García, Anna Gaulton, Sebastien Gehant, Camille Laibe, Nicole Redaschi, Sarala M. Wimalaratne, Maria Jesus Martin, Nicolas Le Novère, Helen E. Parkinson, Ewan Birney, Andrew M. Jenkinson:
The EBI RDF platform: linked open data for the life sciences. Bioinform. 30(9): 1338-1339 (2014) - [j8]Jon Chambers, Mark Davies, Anna Gaulton, George Papadatos, Anne Hersey, John P. Overington:
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers. J. Cheminformatics 6(1): 43 (2014) - [j7]A. Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J. Bellis, Jon Chambers, Mark Davies, Felix A. Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey, Michal Nowotka, George Papadatos, Rita Santos, John P. Overington:
The ChEMBL bioactivity database: an update. Nucleic Acids Res. 42(Database-Issue): 1083-1090 (2014) - [j6]Gerard J. P. van Westen, Anna Gaulton, John P. Overington:
Chemical, Target, and Bioactive Properties of Allosteric Modulation. PLoS Comput. Biol. 10(4) (2014) - [c1]Colin R. Batchelor, Christian Y. A. Brenninkmeijer, Christine Chichester, Mark Davies, Daniela Digles, Ian Dunlop, Chris T. A. Evelo, Anna Gaulton, Carole A. Goble, Alasdair J. G. Gray, Paul Groth, Lee Harland, Karen Karapetyan, Antonis Loizou, John P. Overington, Steve Pettifer, Jon Steele, Robert Stevens, Valery Tkachenko, Andra Waagmeester, Antony J. Williams, Egon L. Willighagen:
Scientific Lenses to Support Multiple Views over Linked Chemistry Data. ISWC (1) 2014: 98-113 - 2013
- [j5]Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa J. Bellis, Shaun McGlinchey, John P. Overington:
UniChem: a unified chemical structure cross-referencing and identifier tracking system. J. Cheminformatics 5: 3 (2013) - 2012
- [j4]Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento, Jon Chambers, Mark Davies, Anne Hersey, Yvonne Light, Shaun McGlinchey, David Michalovich, Bissan Al-Lazikani, John P. Overington:
ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40(Database-Issue): 1100-1107 (2012)
2000 – 2009
- 2003
- [j3]Terri K. Attwood, Paul Bradley, Darren R. Flower, Anna Gaulton, Neil Maudling, Alex L. Mitchell, G. Moulton, A. Nordle, K. Paine, P. Taylor, A. Uddin, Christianna Zygouri:
PRINTS and its automatic supplement, prePRINTS. Nucleic Acids Res. 31(1): 400-402 (2003) - [j2]Anna Gaulton, Terri K. Attwood:
Motif3D: relating protein sequence motifs to 3D structure. Nucleic Acids Res. 31(13): 3333-3336 (2003) - 2002
- [j1]Terri K. Attwood, Martin J. Blythe, Darren R. Flower, Anna Gaulton, J. E. Mabey, Neil Maudling, L. McGregor, Alex L. Mitchell, G. Moulton, K. Paine, Philip Scordis:
PRINTS and PRINTS-S shed light on protein ancestry. Nucleic Acids Res. 30(1): 239-241 (2002)
Coauthor Index
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