{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T20:39:24Z","timestamp":1779309564595,"version":"3.51.4"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,2,28]]},"DOI":"10.1021\/ci100403b","type":"journal-article","created":{"date-parts":[[2011,1,13]],"date-time":"2011-01-13T13:43:55Z","timestamp":1294926235000},"page":"455-462","source":"Crossref","is-referenced-by-count":112,"title":["Detailed Mechanism of Squalene Epoxidase Inhibition by Terbinafine"],"prefix":"10.1021","volume":"51","author":[{"given":"Marcin","family":"Nowosielski","sequence":"first","affiliation":[{"name":"BioInfoBank Institute, Limanowskiego 24A, 60-744 Pozna\u0144, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marcin","family":"Hoffmann","sequence":"additional","affiliation":[{"name":"Quantum Chemistry Group, Department of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lucjan S.","family":"Wyrwicz","sequence":"additional","affiliation":[{"name":"BioInfoBank Institute, Limanowskiego 24A, 60-744 Pozna\u0144, Poland"},{"name":"Laboratory of Bioinformatics and Systems Biology, M. Sklodowska-Curie Cancer Center and Institute of Oncology, WK Roentgena 5, 02-781 Warsaw, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Piotr","family":"Stepniak","sequence":"additional","affiliation":[{"name":"BioInfoBank Institute, Limanowskiego 24A, 60-744 Pozna\u0144, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dariusz M.","family":"Plewczynski","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics and Systems Biology, Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawinskiego 5a, 02-106 Warsaw, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michal","family":"Lazniewski","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics and Systems Biology, Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawinskiego 5a, 02-106 Warsaw, Poland"},{"name":"Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Krzysztof","family":"Ginalski","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics and Systems Biology, Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawinskiego 5a, 02-106 Warsaw, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Leszek","family":"Rychlewski","sequence":"additional","affiliation":[{"name":"BioInfoBank Institute, Limanowskiego 24A, 60-744 Pozna\u0144, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2011,1,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"488","DOI":"10.1128\/jb.155.2.488-492.1983","volume":"155","author":"Jahnke L.","year":"1983","journal-title":"J. Bacteriol."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1670","DOI":"10.1016\/S0021-9258(19)77144-0","volume":"245","author":"Yamamoto S.","year":"1970","journal-title":"J. Biol. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"3767","DOI":"10.1016\/S0021-9258(19)45101-6","volume":"247","author":"Tai H.-H.","year":"1972","journal-title":"J. Biol. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1016\/S0021-9258(19)41847-4","volume":"250","author":"Ono T.","year":"1975","journal-title":"J. Biol. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1016\/0005-2760(84)90013-4","volume":"794","author":"Ryder N. S.","year":"1984","journal-title":"Biochim. Biophys. Acta"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1128\/AAC.19.3.386","volume":"19","author":"Georgopoulos A.","year":"1981","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1239","DOI":"10.1126\/science.6547247","volume":"224","author":"Petranyi G.","year":"1984","journal-title":"Science"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1042\/bj2300765","volume":"230","author":"Ryder N. S.","year":"1985","journal-title":"Biochem. J."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1496","DOI":"10.1128\/AAC.01282-07","volume":"52","author":"Ruckenstuhl C.","year":"2008","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/0022-2836(89)90158-7","volume":"208","author":"Schreuder H. A.","year":"1989","journal-title":"J. Mol. Biol."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"2454","DOI":"10.1002\/pro.5560061119","volume":"6","author":"Eppink M. H.","year":"1997","journal-title":"Protein Sci."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1006\/geno.1997.4825","volume":"44","author":"Nagai M.","year":"1997","journal-title":"Genomics"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2087","DOI":"10.1016\/S0022-2275(20)42273-4","volume":"31","author":"Hidaka Y.","year":"1990","journal-title":"Lipid Res."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1074\/jbc.270.1.17","volume":"270","author":"Sakakibara J.","year":"1995","journal-title":"J. Biol. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1016\/0167-4781(94)00245-X","volume":"1260","author":"Kosuga K.","year":"1995","journal-title":"Biochim. Biophys. Acta"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1006\/abbi.1999.1629","volume":"374","author":"Laden B. P.","year":"2000","journal-title":"Arch. Biochem. Biophys."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"18075","DOI":"10.1016\/S0021-9258(17)44716-8","volume":"5","author":"Horie M.","year":"1990","journal-title":"J. Biol. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/0021-9150(91)90080-M","volume":"88","author":"Horie M.","year":"1991","journal-title":"Atherosclerosis"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"3207","DOI":"10.1021\/jm00017a004","volume":"38","author":"Gotteland J. P.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1337","DOI":"10.1016\/S0960-894X(98)00213-3","volume":"8","author":"Gotteland J. P.","year":"1998","journal-title":"Med. Chem. Lett."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S0163-7827(02)00029-2","volume":"42","author":"Chugh A.","year":"2003","journal-title":"Prog. Lipid Res."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/S0014-2999(01)01411-X","volume":"431","author":"Sawada M.","year":"2001","journal-title":"Eur. J. Pharmacol."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"633","DOI":"10.1016\/j.jmb.2007.06.087","volume":"372","author":"Koskiniemi H.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/0022-2836(89)90158-7","volume":"208","author":"Schreuder H. A.","year":"1989","journal-title":"J. Mol. Biol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1093\/bioinformatics\/btg124","volume":"19","author":"Ginalski K.","year":"2003","journal-title":"Bioinformatics"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1002\/(SICI)1097-0134(199607)25:3<315::AID-PROT4>3.0.CO;2-E","volume":"25","author":"Fox T.","year":"1996","journal-title":"Proteins"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3586","DOI":"10.1021\/jp973084f","volume":"102","author":"MacKerell A. D.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref29\/cit29","unstructured":"Marvin and Calculator Plugins 2008, ChemAxon"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"3890","DOI":"10.1128\/AAC.47.12.3890-3900.2003","volume":"47","author":"Leber R.","year":"2003","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1006\/jcph.1999.6201","volume":"151","author":"Kale L.","year":"1999","journal-title":"J. Comput. Phys."},{"key":"ref32\/cit32","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. Graphics"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1002\/jcc.21367","volume":"31","author":"Vanommeslaeghe K.","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1126\/science.271.5251.997","volume":"271","author":"Grubm\u00fcller H.","year":"1996","journal-title":"Science"},{"key":"ref35\/cit35","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.Gaussian 03, revision C.02;Gaussian, Inc.:Wallingford, CT, 2004."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"9234","DOI":"10.1063\/1.1515484","volume":"117","author":"Jensen F.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys S. F.","year":"1970","journal-title":"Mol. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1021\/jp015514e","volume":"106","author":"Southall N. T.","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref40\/cit40","first-page":"760","volume":"50","author":"Collaborative Computational Project","year":"1994","journal-title":"Acta Crystallogr."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"Pettersen E. F.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"5437","DOI":"10.1021\/jm049050v","volume":"48","author":"Khandelwal A.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/S0065-3233(03)66004-3","volume":"66","author":"Brandsdal B. O.","year":"2003","journal-title":"Adv. Protein Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"736","DOI":"10.1002\/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R","volume":"38","author":"Davis A. M.","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/BF00126743","volume":"8","author":"B\u00f6hm H. J.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"7020","DOI":"10.1021\/ja00018a047","volume":"113","author":"Williams D. H.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1007\/s10822-006-9057-z","volume":"20","author":"Hoffmann M.","year":"2006","journal-title":"J. Comput.-Aided Mol. Des."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100403b","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T22:37:22Z","timestamp":1712097442000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100403b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,1,13]]},"references-count":47,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2011,2,28]]}},"alternative-id":["10.1021\/ci100403b"],"URL":"https:\/\/doi.org\/10.1021\/ci100403b","relation":{"has-review":[{"id-type":"doi","id":"10.3410\/f.14174956.15679056","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,1,13]]}}}