{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,13]],"date-time":"2026-06-13T00:41:43Z","timestamp":1781311303727,"version":"3.54.1"},"reference-count":44,"publisher":"Oxford University Press (OUP)","license":[{"start":{"date-parts":[[2016,10,3]],"date-time":"2016-10-03T00:00:00Z","timestamp":1475452800000},"content-version":"vor","delay-in-days":1371,"URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2013,1,1]]},"DOI":"10.1093\/database\/bat049","type":"journal-article","created":{"date-parts":[[2013,7,19]],"date-time":"2013-07-19T00:15:25Z","timestamp":1374192925000},"source":"Crossref","is-referenced-by-count":35,"title":["CREDO: a structural interactomics database for drug discovery"],"prefix":"10.1093","volume":"2013","author":[{"given":"Adrian M.","family":"Schreyer","sequence":"first","affiliation":[{"name":"Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA Cambridge, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tom L.","family":"Blundell","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA Cambridge, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2013,7,18]]},"reference":[{"key":"key\n\t\t\t\t20180618195605_bat049-B1","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1146\/annurev.bi.51.070182.001435","article-title":"Enzymes of the renin-angiotensin system and their inhibitors","volume":"51","author":"Ondetti","year":"1982","journal-title":"Ann. Rev. Biochem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B2","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1038\/299555a0","article-title":"Potent new inhibitors of human renin","volume":"299","author":"Szelke","year":"1982","journal-title":"Nature"},{"key":"key\n\t\t\t\t20180618195605_bat049-B3","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1038\/304273a0","article-title":"Three-dimensional structure, specificity and catalytic mechanism of renin","volume":"304","author":"Blundell","year":"1983","journal-title":"Nature"},{"key":"key\n\t\t\t\t20180618195605_bat049-B4","doi-asserted-by":"crossref","first-page":"1149","DOI":"10.1126\/science.2686029","article-title":"Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution","volume":"246","author":"Miller","year":"1989","journal-title":"Science"},{"key":"key\n\t\t\t\t20180618195605_bat049-B5","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1038\/342299a0","article-title":"X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes","volume":"342","author":"Lapatto","year":"1989","journal-title":"Nature"},{"key":"key\n\t\t\t\t20180618195605_bat049-B6","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1146\/annurev.med.53.052901.131947","article-title":"Rational approach to AIDS drug design through structural biology","volume":"53","author":"Wlodawer","year":"2002","journal-title":"Ann. Rev. Med."},{"key":"key\n\t\t\t\t20180618195605_bat049-B7","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1111\/j.1747-0285.2008.00762.x","article-title":"CREDO: A Protein-Ligand Interaction Database for Drug Discovery","volume":"73","author":"Schreyer","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"key\n\t\t\t\t20180618195605_bat049-B8","doi-asserted-by":"crossref","first-page":"1450","DOI":"10.1021\/ci300034x","article-title":"PROLIX: rapid mining of protein-ligand interactions in large crystal structure databases","volume":"52","author":"Weisel","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"key\n\t\t\t\t20180618195605_bat049-B9","doi-asserted-by":"crossref","first-page":"3592","DOI":"10.1021\/jm000467k","article-title":"Ligand-protein database: linking protein-ligand complex structures to binding data","volume":"44","author":"Roche","year":"2001","journal-title":"J. Med. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B10","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The protein data bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"key\n\t\t\t\t20180618195605_bat049-B11","doi-asserted-by":"crossref","first-page":"660","DOI":"10.1038\/nrd1467","article-title":"Fragment-based lead discovery","volume":"3","author":"Rees","year":"2004","journal-title":"Nat. Rev. Drug. Discov."},{"key":"key\n\t\t\t\t20180618195605_bat049-B12","first-page":"211","article-title":"A decade of fragment-based drug design: strategic advances and lessons learned","volume":"6","author":"Greer","journal-title":"Nat. Rev. Drug Discov."},{"key":"key\n\t\t\t\t20180618195605_bat049-B13","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1038\/nrd706","article-title":"High-throughput crystallography for lead discovery in drug design","volume":"1","author":"Blundell","year":"2002","journal-title":"Nat. Rev. Drug Discov."},{"key":"key\n\t\t\t\t20180618195605_bat049-B14","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1111\/j.1747-0285.2009.00889.x","article-title":"Atomic interactions and profile of small molecules disrupting protei1n-protein interfaces: the TIMBAL database","volume":"74","author":"Higueruelo","year":"2009","journal-title":"Chem. Biol. Drug Design"},{"key":"key\n\t\t\t\t20180618195605_bat049-B15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1017\/S0033583512000108","article-title":"Biophysical and computational fragment-based approaches to targeting protein-protein interactions: applications in structure-guided drug discovery","volume":"45","author":"Winter","year":"2012","journal-title":"Q. Rev. Biophys."},{"key":"key\n\t\t\t\t20180618195605_bat049-B16","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1186\/1471-2105-12-313","article-title":"Comprehensive, atomic-level characterization of structurally characterized protein-protein interactions: the PICCOLO database","volume":"12","author":"Bickerton","year":"2011","journal-title":"BMC bioinformatics"},{"key":"key\n\t\t\t\t20180618195605_bat049-B17","doi-asserted-by":"crossref","first-page":"1559","DOI":"10.1093\/bioinformatics\/btp243","article-title":"BIPA: a database for protein-nucleic acid interaction in 3D structures","volume":"25","author":"Lee","year":"2009","journal-title":"Bioinformatics"},{"key":"key\n\t\t\t\t20180618195605_bat049-B18","first-page":"356","article-title":"The use of protein-ligand interaction fingerprints in docking","volume":"11","author":"Brewerton","year":"2008","journal-title":"Curr. Opin. in Drug Discovery & development"},{"key":"key\n\t\t\t\t20180618195605_bat049-B19","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1021\/jm030331x","article-title":"Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions","volume":"47","author":"Deng","year":"2004","journal-title":"J. Med. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B20","first-page":"337","article-title":"Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions","volume":"47","author":"Chuaqui","journal-title":"J. Med. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B21","doi-asserted-by":"crossref","first-page":"6188","DOI":"10.1073\/pnas.0610531104","article-title":"Directing macromolecular conformation through halogen bonds","volume":"104","author":"Voth","year":"2007","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"key\n\t\t\t\t20180618195605_bat049-B22","doi-asserted-by":"crossref","first-page":"16789","DOI":"10.1073\/pnas.0407607101","article-title":"Halogen bonds in biological molecules","volume":"101","author":"Auffinger","year":"2004","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"key\n\t\t\t\t20180618195605_bat049-B23","doi-asserted-by":"crossref","first-page":"5061","DOI":"10.1021\/jm100112j","article-title":"A medicinal chemist\u2019s guide to molecular interactions","volume":"53","author":"Bissantz","year":"2010","journal-title":"Journal of medicinal chemistry"},{"key":"key\n\t\t\t\t20180618195605_bat049-B24","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1107\/S0108768198001463","article-title":"Carbonyl-Carbonyl Interactions can be Competitive with Hydrogen Bonds","volume":"54","author":"Allen","year":"1998","journal-title":"Acta Crystallogr. Sec. B"},{"key":"key\n\t\t\t\t20180618195605_bat049-B25","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1186\/1472-6807-9-7","article-title":"The structure of the leukemia drug imatinib bound to human quinone reductase 2 (NQO2)","volume":"9","author":"Winger","year":"2009","journal-title":"BMC Struct. Biol."},{"key":"key\n\t\t\t\t20180618195605_bat049-B26","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/j.pbiomolbio.2007.03.016","article-title":"Geometry of nonbonded interactions involving planar groups in proteins","volume":"95","author":"Chakrabarti","year":"2007","journal-title":"Progr. Biophys. Mol. Biol."},{"key":"key\n\t\t\t\t20180618195605_bat049-B27","doi-asserted-by":"crossref","first-page":"11788","DOI":"10.1073\/pnas.1203789109","article-title":"Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization","volume":"109","author":"Graves","year":"2012","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"key\n\t\t\t\t20180618195605_bat049-B28","doi-asserted-by":"crossref","first-page":"1270","DOI":"10.1016\/j.drudis.2012.06.011","article-title":"Essential considerations for using protein-ligand structures in drug discovery","volume":"17","author":"Warren","year":"2012","journal-title":"Drug Discov. Today"},{"key":"key\n\t\t\t\t20180618195605_bat049-B29","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1107\/S0907444998012645","article-title":"Remarks about protein structure precision","volume":"55","author":"Cruickshank","year":"1999","journal-title":"Acta Crystallogr. Sec D Biol Crystallogr"},{"key":"key\n\t\t\t\t20180618195605_bat049-B30","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1107\/S0907444902003931","article-title":"Rearrangement of cruickshank\u2019s formulae for the diffraction-component precision index","volume":"58","author":"Blow","year":"2002","journal-title":"Acta Crystallogr. Sec D Biol Crystallogr."},{"key":"key\n\t\t\t\t20180618195605_bat049-B31","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1021\/ci700352q","article-title":"ASEDock-docking based on alpha spheres and excluded volumes","volume":"48","author":"Goto","year":"2008","journal-title":"J. Chem. Inf. Modeling"},{"key":"key\n\t\t\t\t20180618195605_bat049-B32","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","article-title":"ChEMBL: a large-scale bioactivity database for drug discovery","volume":"40","author":"Gaulton","year":"2012","journal-title":"Nucleic Acids Res."},{"key":"key\n\t\t\t\t20180618195605_bat049-B33","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1186\/1758-2946-4-27","article-title":"USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints","volume":"4","author":"Schreyer","year":"2012","journal-title":"J. Cheminform."},{"key":"key\n\t\t\t\t20180618195605_bat049-B34","doi-asserted-by":"crossref","first-page":"3862","DOI":"10.1021\/jm900818s","article-title":"Molecular shape and medicinal chemistry: a perspective","volume":"53","author":"Nicholls","year":"2010","journal-title":"J. Med. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B35","doi-asserted-by":"crossref","first-page":"e12267","DOI":"10.1371\/journal.pone.0012267","article-title":"jsPhyloSVG: a javascript library for visualizing interactive and vector-based phylogenetic trees on the web","volume":"5","author":"Smits","year":"2010","journal-title":"PLoS One"},{"key":"key\n\t\t\t\t20180618195605_bat049-B36","first-page":"511","article-title":"RECAP-Retrosynthetic Combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry","volume":"38","author":"Lewell","year":"1998","journal-title":"J. Chem. Inf. Model."},{"key":"key\n\t\t\t\t20180618195605_bat049-B37"},{"key":"key\n\t\t\t\t20180618195605_bat049-B38","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1038\/nchem.1243","article-title":"Quantifying the chemical beauty of drugs","volume":"4","author":"Bickerton","year":"2012","journal-title":"Nat. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B39","doi-asserted-by":"crossref","first-page":"1711","DOI":"10.1002\/jcc.20681","article-title":"Ultrafast shape recognition to search compound databases for similar molecular shapes","volume":"28","author":"Ballester","journal-title":"J. Comput. Chem."},{"key":"key\n\t\t\t\t20180618195605_bat049-B40","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1098\/rsif.2009.0170","article-title":"Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases","volume":"7","author":"Ballester","year":"2010","journal-title":"J. R. Soc. Interface"},{"key":"key\n\t\t\t\t20180618195605_bat049-B41","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1021\/ci900349y","article-title":"Alignment-free ultra-high-throughput comparison of druggable protein\u2212ligand binding sites","volume":"50","author":"Weill","year":"2010","journal-title":"J. Chem. Inform. Model."},{"key":"key\n\t\t\t\t20180618195605_bat049-B42","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1111\/j.1747-0285.2009.00832.x","article-title":"On the origins of enzyme inhibitor selectivity and promiscuity: a case study of protein kinase binding to staurosporine","volume":"74","author":"Tanramluk","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"key\n\t\t\t\t20180618195605_bat049-B43","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1093\/nar\/gkl996","article-title":"Ensembl 2007","volume":"35","author":"Hubbard","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"key\n\t\t\t\t20180618195605_bat049-B44","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1038\/nsmb1197","article-title":"Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules","volume":"14","author":"Qiu","year":"2007","journal-title":"Nat. Struct. Mol. Biol."}],"container-title":["Database"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/academic.oup.com\/database\/article-pdf\/doi\/10.1093\/database\/bat049\/11197716\/bat049.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,7,18]],"date-time":"2019-07-18T21:08:19Z","timestamp":1563484099000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/database\/article\/doi\/10.1093\/database\/bat049\/337231"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,1,1]]},"references-count":44,"URL":"https:\/\/doi.org\/10.1093\/database\/bat049","relation":{},"ISSN":["1758-0463"],"issn-type":[{"value":"1758-0463","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2013]]},"published":{"date-parts":[[2013,1,1]]}}}