{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T12:31:46Z","timestamp":1767961906568,"version":"3.49.0"},"reference-count":34,"publisher":"American Chemical Society (ACS)","issue":"8","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,8,27]]},"DOI":"10.1021\/ci200605k","type":"journal-article","created":{"date-parts":[[2012,7,18]],"date-time":"2012-07-18T15:09:53Z","timestamp":1342624193000},"page":"2089-2097","source":"Crossref","is-referenced-by-count":15,"title":["Structure-Based Design Technology Contour and Its Application to the Design of Renin Inhibitors"],"prefix":"10.1021","volume":"52","author":[{"given":"Alexey","family":"Ishchenko","sequence":"first","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Zhijie","family":"Liu","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Peter","family":"Lindblom","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Guosheng","family":"Wu","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Kam-Chuen","family":"Jim","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Richard D.","family":"Gregg","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"David A.","family":"Claremon","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]},{"given":"Suresh B.","family":"Singh","sequence":"additional","affiliation":[{"name":"Vitae Pharmaceuticals, 502\rWest Office Center Drive, Fort Washington, Pennsylvania 19034, United\rStates"}]}],"member":"316","published-online":{"date-parts":[[2012,7,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1960","DOI":"10.1126\/science.287.5460.1960","volume":"287","author":"Drews J.","year":"2000","journal-title":"Science"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1038\/nrd1064","volume":"2","author":"Gershell L. J.","year":"2003","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref3\/cit3","first-page":"1","volume-title":"Structrure Based Discovery","volume":"1","author":"Abola E.","year":"2007","edition":"1"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","unstructured":"B\u00f6hm, H. J.Prediction of Non-bonded Interactions in Drug Design;Wiley-VCH Verlag GmbH & Co. KGaA:New York, 2006; pp3\u201320.","DOI":"10.1002\/3527601813.ch1"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","unstructured":"Williams, M. A.; Ladbury, J. E.Hydrogen Bonds in Protein-Ligand Complexes;Wiley-VCH Verlag GmbH & Co. KGaA:New York, 2005; pp137\u2013161.","DOI":"10.1002\/3527601813.ch6"},{"key":"ref8\/cit8","unstructured":"B\u00f6hm, H.J.; Schneider, G.Protein-Ligand Interactions: From Molecular Recognition to Drug Design;Wiley-VCH Verlag GmbH & Co. KGaA:New York, 2006; p262."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1098\/rspb.1989.0016","volume":"236","author":"Danziger D. J.","year":"1989","journal-title":"Proc. R. Soc. London, Ser. B"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"314","DOI":"10.1002\/prot.340110409","volume":"11","author":"Moon J. B.","year":"1991","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1925","DOI":"10.1021\/jm00111a001","volume":"34","author":"Appelt K.","year":"1991","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"5560","DOI":"10.1021\/ja00092a006","volume":"116","author":"Bohacek R. S.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/BF00141573","volume":"7","author":"Rotstein S. H.","year":"1993","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref14\/cit14","first-page":"207","volume":"34","author":"Gillet V. J.","year":"1994","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1023\/A:1007907728892","volume":"11","author":"McMartin C.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/S0960-894X(98)00025-0","volume":"8","author":"Ripka A. S.","year":"1998","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1007\/s0089400060498","volume":"6","author":"Wang R.","year":"2000","journal-title":"J. Mol. Model."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1021\/ar970146b","volume":"35","author":"Grzybowski B. A.","year":"2002","journal-title":"Acc. Chem. Res."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1002\/0470037237.ch14","volume-title":"Computer Applications in Pharmaceutical Research and Development","author":"Shimada J.","year":"2006"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1016\/j.bmcl.2005.10.038","volume":"16","author":"Jorgensen W. L.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1517\/17460441.2010.497534","volume":"5","author":"Kutchukian P. S.","year":"2010","journal-title":"Expert Opin. Drug Discovery"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1007\/978-1-60761-839-3","volume-title":"Chemoinformatics and Computational Chemical Biology","volume":"672","author":"Bajorath J.","year":"2011"},{"key":"ref23\/cit23","first-page":"S9","volume":"13","author":"Atlas S. A.","year":"2007","journal-title":"J. Manag. Care Pharm."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"973","DOI":"10.1021\/cr040669e","volume":"105","author":"Tyndall J. D. A.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref25\/cit25","unstructured":"CHARMM, Version 27;Accelrys, Inc.:San Diego, CA, 2007."},{"key":"ref26\/cit26","unstructured":"Comprehensive Medicinal Chemistry Database;Accelrys, Inc.:San Diego, CA, 2003."},{"key":"ref27\/cit27","unstructured":"Bohacek, R.Boston Denovo Design. Personal communication."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2004","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"Cornell W. D.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F.","year":"2002","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/1047-8477(91)90048-2","volume":"107","author":"Rahuel J.","year":"1991","journal-title":"J. Struct. Biol."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"3541","DOI":"10.1016\/j.bmcl.2009.04.140","volume":"19","author":"Tice C. M.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"694","DOI":"10.1016\/j.bmcl.2009.11.066","volume":"20","author":"Xu Z.","year":"2011","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1021\/ml200137x","volume":"2","author":"Jia L.","year":"2011","journal-title":"ACS Med. Chem. Lett"},{"key":"ref35\/cit35","unstructured":"Pipeline Pilot, Version 8.5;Accelrys Inc.:San Diego, CA, 2012."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci200605k","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,24]],"date-time":"2023-04-24T06:50:09Z","timestamp":1682319009000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci200605k"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,7,25]]},"references-count":34,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2012,8,27]]}},"alternative-id":["10.1021\/ci200605k"],"URL":"https:\/\/doi.org\/10.1021\/ci200605k","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,7,25]]}}}