{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,7]],"date-time":"2025-07-07T11:26:02Z","timestamp":1751887562759},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,3,24]]},"DOI":"10.1021\/ci400712h","type":"journal-article","created":{"date-parts":[[2014,2,14]],"date-time":"2014-02-14T18:12:48Z","timestamp":1392401568000},"page":"987-991","source":"Crossref","is-referenced-by-count":28,"title":["Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors"],"prefix":"10.1021","volume":"54","author":[{"given":"Jens","family":"Kunze","sequence":"first","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Nickolay","family":"Todoroff","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Petra","family":"Schneider","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Tiago","family":"Rodrigues","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Tim","family":"Geppert","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Felix","family":"Reisen","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]},{"given":"Herman","family":"Schreuder","sequence":"additional","affiliation":[{"name":"Sanofi-Aventis Deutschland GmbH R&D, Industriepark Hoechst, Frankfurt am Main, Germany"}]},{"given":"Joachim","family":"Saas","sequence":"additional","affiliation":[{"name":"Sanofi-Aventis Deutschland GmbH R&D, Industriepark Hoechst, Frankfurt am Main, Germany"}]},{"given":"Gerhard","family":"Hessler","sequence":"additional","affiliation":[{"name":"Sanofi-Aventis Deutschland GmbH R&D, Industriepark Hoechst, Frankfurt am Main, Germany"}]},{"given":"Karl-Heinz","family":"Baringhaus","sequence":"additional","affiliation":[{"name":"Sanofi-Aventis Deutschland GmbH R&D, Industriepark Hoechst, Frankfurt am Main, Germany"}]},{"given":"Gisbert","family":"Schneider","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Z\u00fcrich, Switzerland"}]}],"member":"316","published-online":{"date-parts":[[2014,2,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"4513","DOI":"10.2174\/092986711797287566","volume":"18","author":"Qiu X.","year":"2011","journal-title":"Curr. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.drudis.2006.12.011","volume":"12","author":"Hornak V.","year":"2007","journal-title":"Drug Discovery Today"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jmb.2008.02.034","volume":"378","author":"Tsai C. J.","year":"2008","journal-title":"J. Mol. Biol."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1002\/prot.20232","volume":"57","author":"Gunasekaran K.","year":"2004","journal-title":"Proteins"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1692","DOI":"10.1016\/j.febslet.2009.03.019","volume":"583","author":"Laskowski R. A.","year":"2009","journal-title":"FEBS Lett."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1038\/nrd746","volume":"1","author":"Christopoulos A.","year":"2002","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"12461","DOI":"10.1073\/pnas.0404781101","volume":"101","author":"Hardy J. A.","year":"2004","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"4990","DOI":"10.1021\/bi3005126","volume":"51","author":"Scott E.","year":"2012","journal-title":"Biochemistry"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1016\/S1054-3589(07)55008-8","volume":"55","author":"Louis J. M.","year":"2007","journal-title":"Adv. Pharmacol."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/j.jmb.2004.04.028","volume":"340","author":"Levy Y.","year":"2004","journal-title":"J. Mol. Biol."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.sbi.2007.10.004","volume":"18","author":"Broglia R.","year":"2008","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ref12\/cit12","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":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1107\/S0907444909054298","volume":"66","author":"Robbins A. H.","year":"2010","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/978-1-60327-058-8_8","volume":"426","author":"Eswar N.","year":"2008","journal-title":"Methods Mol. Biol."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"Laskowski R. A.","year":"1993","journal-title":"J. Appl. Crystallogr."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20289","volume":"26","author":"Phillips J. C.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","volume":"30","author":"Brooks B. R.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1002\/andp.19213690304","volume":"369","author":"Ewald P.","year":"1921","journal-title":"Ann. Phys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref22\/cit22","volume-title":"A Language and Environment for Statistical Computing","author":"Team R.","year":"2008"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1209","DOI":"10.3390\/v1031209","volume":"1","author":"Pokorn\u00e1 J.","year":"2009","journal-title":"Viruses"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1186\/1752-153X-1-7","volume":"1","author":"Weisel M.","year":"2007","journal-title":"Chem. Cent. J."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","DOI":"10.1201\/9781420036176","volume-title":"An Invariant Approach to the Statistical Analysis of Shapes","author":"Lele L.","year":"2001"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"e17986","DOI":"10.1371\/journal.pone.0017986","volume":"6","author":"L\u00f6wer M.","year":"2011","journal-title":"PloS One"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1932","DOI":"10.1002\/cbic.200700195","volume":"8","author":"Tanrikulu Y.","year":"2007","journal-title":"ChemBioChem"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"2324","DOI":"10.1021\/ci050075s","volume":"46","author":"Renner S.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"e237","DOI":"10.1016\/j.ddtec.2010.10.004","volume":"7","author":"Klenner A.","year":"2010","journal-title":"Drug Discovery Today Technol."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"430","DOI":"10.1016\/S1359-6446(04)03069-7","volume":"9","author":"Hopkins A. L.","year":"2004","journal-title":"Drug Discovery Today"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/0003-9861(64)90184-5","volume":"106","author":"Yonetani T.","year":"1964","journal-title":"Arch. Biochem. Biophys."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1016\/S0076-6879(82)87028-6","volume":"87","author":"Yonetani T.","year":"1982","journal-title":"Methods Enzymol."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1111\/j.1747-0285.2009.00943.x","volume":"75","author":"Perryman A. L.","year":"2010","journal-title":"Chem. Biol. Drug Des."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1042\/BJ20091645","volume":"429","author":"Chang M. W.","year":"2010","journal-title":"Biochem. J."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1116","DOI":"10.1016\/j.chembiol.2013.07.014","volume":"20","author":"Nalam M. N.","year":"2013","journal-title":"Chem. Biol."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1021\/jm901440f","volume":"53","author":"Grienke U.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1111\/cbdd.12122","volume":"82","author":"Heh C. H.","year":"2013","journal-title":"Chem. Biol. Drug Des."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1093\/bioinformatics\/btq675","volume":"27","author":"Smoot M. E.","year":"2011","journal-title":"Bioinformatics"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400712h","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T19:23:47Z","timestamp":1682277827000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400712h"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,2,14]]},"references-count":39,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2014,3,24]]}},"alternative-id":["10.1021\/ci400712h"],"URL":"https:\/\/doi.org\/10.1021\/ci400712h","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,2,14]]}}}