Anna Gaulton

Anna Gaulton

Senior Data Integration and Development Officer - Hersey team: ChEMBL

ORCID iD: 0000-0003-2634-7400

Tel:+ 44 (0) 1223 492 690 / Fax:+ 44 (0) 1223 494 468

Publications

2015

PPDMs-a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains.
Kruger FA, Gaulton A, Nowotka M, Overington JP.
Bioinformatics Volume 31 (2015) p.776-778
DOI: 10.1093/bioinformatics/btu711

The complex portal--an encyclopaedia of macromolecular complexes.
Meldal BH, Forner-Martinez O, Costanzo MC, Dana J, Demeter J, Dumousseau M, Dwight SS, Gaulton A, Licata L, Melidoni AN, Ricard-Blum S, Roechert B, Skyzypek MS, Tiwari M, Velankar S, Wong ED, Hermjakob H, Orchard S.
Nucleic Acids Res Volume 43 (2015) p.d479-84
DOI: 10.1093/nar/gku975

Chemical databases: curation or integration by user-defined equivalence?
Hersey A, Chambers J, Bellis L, Patrícia Bento A, Gaulton A, Overington JP.
Drug Discov Today Technol Volume 14 (2015) p.17-24
DOI: 10.1016/j.ddtec.2015.01.005

ChEMBL web services: streamlining access to drug discovery data and utilities.
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP.
Nucleic Acids Res Volume 43 (2015) p.w612-20
DOI: 10.1093/nar/gkv352

2014

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
Chambers J, Davies M, Gaulton A, Papadatos G, Hersey A, Overington JP.
J Cheminform Volume 6 (2014) p.43
DOI: 10.1186/s13321-014-0043-5

The ChEMBL bioactivity database: an update.
Bento AP, Gaulton A, Hersey A, Bellis LJ, Chambers J, Davies M, Krüger FA, Light Y, Mak L, McGlinchey S, Nowotka M, Papadatos G, Santos R, Overington JP.
Nucleic Acids Res Volume 42 (2014) p.d1083-90
DOI: 10.1093/nar/gkt1031

The EBI RDF platform: linked open data for the life sciences.
Jupp S, Malone J, Bolleman J, Brandizi M, Davies M, Garcia L, Gaulton A, Gehant S, Laibe C, Redaschi N, Wimalaratne SM, Martin M, Le Novère N, Parkinson H, Birney E, Jenkinson AM.
Bioinformatics Volume 30 (2014) p.1338-1339
DOI: 10.1093/bioinformatics/btt765

Chemical, target, and bioactive properties of allosteric modulation.
van Westen GJ, Gaulton A, Overington JP.
PLoS Comput Biol Volume 10 (2014) p.e1003559
DOI: 10.1371/journal.pcbi.1003559

Transporter assays and assay ontologies: useful tools for drug discovery.
Zdrazil B, Chichester C, Zander Balderud L, Engkvist O, Gaulton A, Overington JP.
Drug Discov Today Technol Volume 12 (2014) p.e47-54
DOI: 10.1016/j.ddtec.2014.03.005

Transporter taxonomy - a comparison of different transport protein classification schemes.
Viereck M, Gaulton A, Digles D, Ecker GF.
Drug Discov Today Technol Volume 12 (2014) p.e37-46
DOI: 10.1016/j.ddtec.2014.03.004

2013

UniChem: a unified chemical structure cross-referencing and identifier tracking system.
Chambers J, Davies M, Gaulton A, Hersey A, Velankar S, Petryszak R, Hastings J, Bellis L, McGlinchey S, Overington JP.
J Cheminform Volume 5 (2013) p.3
DOI: 10.1186/1758-2946-5-3

2012

ChEMBL: a large-scale bioactivity database for drug discovery.
Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP.
Nucleic Acids Res Volume 40 (2012) p.d1100-7
DOI: 10.1093/nar/gkr777

Shouldn't enantiomeric purity be included in the minimum information about a bioactive entity? Response from the MIABE group
Orchard S, Al-Lazikani B, Bryant S, Clark D, Calder E, Dix I, Engkvist O, Forster M, Gaulton A, Gilson M, Glen R, Grigorov M, Hammond-Kosack K, Harland L, Hopkins A, Larminie C, Lynch N, Mann RK, Murray-Rust P, Piparo EL, Southan C, Steinbeck C, Wishart D, Hermjakob H, Overington J, Thornton J.
Nat Rev Drug Discov Volume 11 (2012) p.730
DOI: 10.1038/nrd3503-c2

Visualizing the drug target landscape.
Campbell SJ, Gaulton A, Marshall J, Bichko D, Martin S, Brouwer C, Harland L.
Drug Discov Today Volume 17 Suppl (2012) p.s3-15
DOI: 10.1016/j.drudis.2011.12.005

2011

Collation and data-mining of literature bioactivity data for drug discovery.
Bellis LJ, Akhtar R, Al-Lazikani B, Atkinson F, Bento AP, Chambers J, Davies M, Gaulton A, Hersey A, Ikeda K, Krüger FA, Light Y, McGlinchey S, Santos R, Stauch B, Overington JP.
Biochem Soc Trans Volume 39 (2011) p.1365-1370
DOI: 10.1042/bst0391365

PSICQUIC and PSISCORE: accessing and scoring molecular interactions.
Aranda B, Blankenburg H, Kerrien S, Brinkman FS, Ceol A, Chautard E, Dana JM, De Las Rivas J, Dumousseau M, Galeota E, Gaulton A, Goll J, Hancock RE, Isserlin R, Jimenez RC, Kerssemakers J, Khadake J, Lynn DJ, Michaut M, O'Kelly G, Ono K, Orchard S, Prieto C, Razick S, Rigina O, Salwinski L, Simonovic M, Velankar S, Winter A, Wu G, Bader GD, Cesareni G, Donaldson IM, Eisenberg D, Kleywegt GJ, Overington J, Ricard-Blum S, Tyers M, Albrecht M, Hermjakob H.
Nat Methods Volume 8 (2011) p.528-529
DOI: 10.1038/nmeth.1637

Minimum information about a bioactive entity (MIABE).
Orchard S, Al-Lazikani B, Bryant S, Clark D, Calder E, Dix I, Engkvist O, Forster M, Gaulton A, Gilson M, Glen R, Grigorov M, Hammond-Kosack K, Harland L, Hopkins A, Larminie C, Lynch N, Mann RK, Murray-Rust P, Lo Piparo E, Southan C, Steinbeck C, Wishart D, Hermjakob H, Overington J, Thornton J.
Nat Rev Drug Discov Volume 10 (2011) p.661-669
DOI: 10.1038/nrd3503

2010

Role of open chemical data in aiding drug discovery and design.
Gaulton A, Overington JP.
Future Med Chem Volume 2 (2010) p.903-907
DOI: 10.4155/fmc.10.191

Visualizing the drug target landscape.
Campbell SJ, Gaulton A, Marshall J, Bichko D, Martin S, Brouwer C, Harland L.
Drug Discov Today Volume 15 (2010) p.3-15
DOI: 10.1016/j.drudis.2009.09.011

2009

Drug target central.
Harland L, Gaulton A.
Expert Opin Drug Discov Volume 4 (2009) p.857-872
DOI: 10.1517/17460440903049290

2007

Functional assignment of MAPK phosphatase domains.
Nordle AK, Rios P, Gaulton A, Pulido R, Attwood TK, Tabernero L.
Proteins Volume 69 (2007) p.19-31
DOI: 10.1002/prot.21477

The molecular basis of predicting druggability
Al-Lazikani B, Gaulton A, Paolini G, Lanfear J, Overington J, Hopkins A.
Volume (2007) p.1315–1334
DOI: 10.1002/9783527619368.ch36

2003

PRINTS and its automatic supplement, prePRINTS.
Attwood TK, Bradley P, Flower DR, Gaulton A, Maudling N, Mitchell AL, Moulton G, Nordle A, Paine K, Taylor P, Uddin A, Zygouri C.
Nucleic Acids Res Volume 31 (2003) p.400-402
DOI: 10.1093/nar/gkg030

Bioinformatics approaches for the classification of G-protein-coupled receptors.
Gaulton A, Attwood TK.
Curr Opin Pharmacol Volume 3 (2003) p.114-120
DOI: 10.1016/s1471-4892(03)00005-5

Motif3D: Relating protein sequence motifs to 3D structure.
Gaulton A, Attwood TK.
Nucleic Acids Res Volume 31 (2003) p.3333-3336
DOI: 10.1093/nar/gkg534

2002

Deriving structural and functional insights from a ligand-based hierarchical classification of G protein-coupled receptors.
Attwood TK, Croning MD, Gaulton A.
Protein Eng Volume 15 (2002) p.7-12
DOI: 10.1093/protein/15.1.7

PRINTS and PRINTS-S shed light on protein ancestry.
Attwood TK, Blythe MJ, Flower DR, Gaulton A, Mabey JE, Maudling N, McGregor L, Mitchell AL, Moulton G, Paine K, Scordis P.
Nucleic Acids Res Volume 30 (2002) p.239-241
DOI: 10.1093/nar/30.1.239