{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,24]],"date-time":"2026-03-24T15:45:35Z","timestamp":1774367135190,"version":"3.50.1"},"reference-count":53,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2007,11,8]],"date-time":"2007-11-08T00:00:00Z","timestamp":1194480000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2008,9]]},"DOI":"10.1007\/s10822-007-9144-9","type":"journal-article","created":{"date-parts":[[2007,11,7]],"date-time":"2007-11-07T13:11:36Z","timestamp":1194441096000},"page":"661-671","source":"Crossref","is-referenced-by-count":28,"title":["Rational design of an enzyme mutant for anti-cocaine therapeutics"],"prefix":"10.1007","volume":"22","author":[{"given":"Fang","family":"Zheng","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chang-Guo","family":"Zhan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2007,11,8]]},"reference":[{"key":"9144_CR1","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1056\/NEJM198805053181806","volume":"318","author":"FH Gawin","year":"1998","unstructured":"Gawin FH, Ellinwood EHN Jr (1998) Eng J Med 318:1173","journal-title":"Eng J Med"},{"key":"9144_CR2","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1038\/scientificamerican0297-42","volume":"276","author":"DW Landry","year":"1997","unstructured":"Landry DW (1997) Scientific American 276:28","journal-title":"Scientific American"},{"key":"9144_CR3","doi-asserted-by":"crossref","first-page":"925","DOI":"10.1021\/cr9700538","volume":"100","author":"S Singh","year":"2000","unstructured":"Singh S (2000) Chem Rev 100:925","journal-title":"Chem Rev"},{"key":"9144_CR4","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/S0376-8716(97)00072-0","volume":"48","author":"S Sparenborg","year":"1997","unstructured":"Sparenborg S, Vocci F, Zukin S (1997) Drug Alcohol Depend 48:149","journal-title":"Drug Alcohol Depend"},{"key":"9144_CR5","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1016\/S0376-8716(97)00119-1","volume":"48","author":"DA Gorelick","year":"1997","unstructured":"Gorelick DA (1997) Drug Alcohol Depend 48:159","journal-title":"Drug Alcohol Depend"},{"key":"9144_CR6","doi-asserted-by":"crossref","first-page":"1547","DOI":"10.2165\/00003495-200464140-00004","volume":"64","author":"DA Gorelick","year":"2004","unstructured":"Gorelick DA, Gardner EL, Xi Z-X (2004) Drugs 64:1547\u20131573","journal-title":"Drugs"},{"key":"9144_CR7","first-page":"1127","volume":"295","author":"TJ Baird","year":"2000","unstructured":"Baird TJ, Deng S-X, Landry DW, Winger G, Woods JH (2000) J Pharmacol Exp Ther 295:1127\u20131134","journal-title":"J Pharmacol Exp Ther"},{"key":"9144_CR8","doi-asserted-by":"crossref","first-page":"1988","DOI":"10.1073\/pnas.98.4.1988","volume":"98","author":"MRA Carrera","year":"2001","unstructured":"Carrera MRA, Ashley JA, Wirsching P, Koob GF, Janda KD (2001) Proc Natl Acad Sci USA 98:1988\u20131992","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR9","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1016\/S0022-1759(02)00237-5","volume":"269","author":"S-X Deng","year":"2002","unstructured":"Deng S-X, de Prada P, Landry DW (2002) J Immunol Methods 269:299\u2013310","journal-title":"J Immunol Methods"},{"key":"9144_CR10","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1517\/14656566.4.2.213","volume":"4","author":"KM Kantak","year":"2003","unstructured":"Kantak KM (2003) Expert Opin Pharmacother 4:213\u2013218","journal-title":"Expert Opin Pharmacother"},{"key":"9144_CR11","doi-asserted-by":"crossref","first-page":"10416","DOI":"10.1073\/pnas.0403795101","volume":"101","author":"MRA Carrera","year":"2004","unstructured":"Carrera MRA, Kaufmann GF, Mee JM, Meijler MM, Koob GF, Janda KD (2004) Proc Natl Acad Sci USA 101:10416\u201310421","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR12","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1517\/14712598.5.6.773","volume":"5","author":"TJ Dickerson","year":"2005","unstructured":"Dickerson TJ, Kaufmann GF, Janda KD (2005) Expert Opin Biol Therapy 5:773\u2013781","journal-title":"Expert Opin Biol Therapy"},{"key":"9144_CR13","doi-asserted-by":"crossref","first-page":"2477","DOI":"10.1021\/ja043935e","volume":"127","author":"MM Meijler","year":"2005","unstructured":"Meijler MM, Kaufmann GF, Qi LW, Mee JM, Coyle AR, Moss JA, Wirsching P, Matsushita M, Janda KD (2005) J Am Chem Soc 127:2477\u20132484","journal-title":"J Am Chem Soc"},{"key":"9144_CR14","doi-asserted-by":"crossref","first-page":"10016","DOI":"10.1021\/ja053086a","volume":"127","author":"CJ Rogers","year":"2005","unstructured":"Rogers CJ, Mee JM, Kaufmann GF, Dickerson TJ, Janda KD (2005) J Am Chem Soc 127:10016\u201310017","journal-title":"J Am Chem Soc"},{"key":"9144_CR15","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1038\/378727a0","volume":"378","author":"MRA Carrera","year":"1995","unstructured":"Carrera MRA, Ashley JA, Parsons LH, Wirsching P, Koob GF, Janda KD (1995) Nature 378:727\u2013730","journal-title":"Nature"},{"key":"9144_CR16","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1016\/S0376-8716(97)00121-X","volume":"100","author":"BS Fox","year":"1997","unstructured":"Fox BS (1997) Drug Alcohol Depend 100:153\u2013158","journal-title":"Drug Alcohol Depend"},{"key":"9144_CR17","doi-asserted-by":"crossref","first-page":"6202","DOI":"10.1073\/pnas.97.11.6202","volume":"97","author":"MRA Carrera","year":"2000","unstructured":"Carrera MRA, Ashley JA, Zhou B, Wirsching P, Koob GF, Janda KD (2000) Proc Natl Acad Sci USA 97:6202\u20136206","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR18","doi-asserted-by":"crossref","first-page":"1988","DOI":"10.1073\/pnas.98.4.1988","volume":"98","author":"MRA Carrera","year":"2001","unstructured":"Carrera MRA, Ashley JA, Wirsching P, Koob GF, Janda KD (2001) Proc Natl Acad Sci USA 98:1988\u20131992","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR19","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1016\/j.pbb.2005.04.018","volume":"81","author":"MRA Carrera","year":"2005","unstructured":"Carrera MRA, Trigo JM, Roberts AJ, Janda KD (2005) Pharmacol Biochem Behav 81:709\u2013714","journal-title":"Pharmacol Biochem Behav"},{"key":"9144_CR20","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1038\/nm1096-1129","volume":"2","author":"BS Fox","year":"1996","unstructured":"Fox BS, Kantak KM, Edwards MA, Black KM, Bollinger BK, Botka AJ, French TL, Thompson TL, Schad VC, Greenstein JL, Gefter ML, Exley MA, Swain PA, Briner TJ (1996) Nat Med 2:1129\u20131132","journal-title":"Nat Med"},{"key":"9144_CR21","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1007\/s002130000555","volume":"153","author":"KM Kantak","year":"2001","unstructured":"Kantak KM, Collins SL, Bond J, Fox BS (2001) Psychopharmacology 153:334\u2013340","journal-title":"Psychopharmacology"},{"key":"9144_CR22","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1300\/J069v16n03_01","volume":"16","author":"DW Landry","year":"1997","unstructured":"Landry DW, Yang GX-Q (1997) J Addict Diseases 16:1\u201317","journal-title":"J Addict Diseases"},{"key":"9144_CR23","doi-asserted-by":"crossref","first-page":"1899","DOI":"10.1126\/science.8456315","volume":"259","author":"DW Landry","year":"1993","unstructured":"Landry DW, Zhao K, Yang GX-Q, Glickman M, Georgiadis TM (1993) Science 259:1899\u20131901","journal-title":"Science"},{"key":"9144_CR24","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/S0960-894X(00)00659-4","volume":"11","author":"M Matsushita","year":"2001","unstructured":"Matsushita M, Hoffman TZ, Ashley JA, Zhou B, Wirsching P, Janda KD (2001) Bioorg Med Chem Lett 11:87\u201390","journal-title":"Bioorg Med Chem Lett"},{"key":"9144_CR25","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1016\/S0022-3565(24)39319-X","volume":"293","author":"JR Cashman","year":"2000","unstructured":"Cashman JR, Berkman CE, Underiner GE (2000) J Pharm Exp Ther 293:952\u2013961","journal-title":"J Pharm Exp Ther"},{"key":"9144_CR26","doi-asserted-by":"crossref","first-page":"5881","DOI":"10.1021\/ja953077+","volume":"118","author":"G Yang","year":"1996","unstructured":"Yang G, Chun J, Arakawa-Uramoto H, Wang X, Gawinowicz MA, Zhao K, Landry DW (1996) J Am Chem Soc 118:5881\u20135890","journal-title":"J Am Chem Soc"},{"key":"9144_CR27","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1016\/0006-2952(91)90665-R","volume":"41","author":"SJ Gately","year":"1991","unstructured":"Gately SJ (1991) Biochem Pharmacol 41:1249\u20131254","journal-title":"Biochem Pharmacol"},{"key":"9144_CR28","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1111\/j.1471-4159.1990.tb01933.x","volume":"54","author":"SJ Gately","year":"1990","unstructured":"Gately SJ, MacGregor RR, Fowler JS, Wolf AP, Dewey SL, Schlyer DJ (1990) J Neurochem 54:720\u2013723","journal-title":"J Neurochem"},{"key":"9144_CR29","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1038\/nrn1035","volume":"4","author":"S Darvesh","year":"2003","unstructured":"Darvesh S, Hopkins DA, Geula C (2003) Nature Rev Neurosci 4:131\u2013138","journal-title":"Nature Rev Neurosci"},{"key":"9144_CR30","volume-title":"Butyrylcholinesterase: its function and inhibitors","author":"E Giacobini","year":"2003","unstructured":"Giacobini E (ed) (2003) Butyrylcholinesterase: its function and inhibitors. Dunitz Martin Ltd, Great Britain"},{"key":"9144_CR31","doi-asserted-by":"crossref","first-page":"435","DOI":"10.2165\/00003495-200767030-00007","volume":"67","author":"GM Keating","year":"2007","unstructured":"Keating GM, Simpson D (2007) Drugs 67:435\u2013455","journal-title":"Drugs"},{"key":"9144_CR32","doi-asserted-by":"crossref","first-page":"2462","DOI":"10.1021\/ja020850+","volume":"125","author":"C-G Zhan","year":"2003","unstructured":"Zhan C-G, Zheng F, Landry DW (2003) J Am Chem Soc 125:2462\u20132474","journal-title":"J Am Chem Soc"},{"key":"9144_CR33","doi-asserted-by":"crossref","first-page":"2266","DOI":"10.1021\/bi962484a","volume":"36","author":"P Masson","year":"1997","unstructured":"Masson P, Legrand P, Bartels CF, Froment M-T, Schopfer LM, Lockridge O (1997) Biochemistry 36:2266","journal-title":"Biochemistry"},{"key":"9144_CR34","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1002\/(SICI)1522-2675(19990113)82:1<85::AID-HLCA85>3.0.CO;2-Q","volume":"82","author":"P Li","year":"1999","unstructured":"Li P, Zhao K, Deng S, Landry DW (1999) Helvetica Chim Acta 82:85","journal-title":"Helvetica Chim Acta"},{"key":"9144_CR35","doi-asserted-by":"crossref","first-page":"1296","DOI":"10.1021\/jp0023157","volume":"105","author":"C-G Zhan","year":"2001","unstructured":"Zhan C-G, Landry DW (2001) J Phys Chem A 105:1296","journal-title":"J Phys Chem A"},{"key":"9144_CR36","doi-asserted-by":"crossref","first-page":"10827","DOI":"10.1073\/pnas.89.22.10827","volume":"89","author":"M Harel","year":"1992","unstructured":"Harel M, Sussman JL, Krejci E, Bon S, Chanal P, Massoulie J, Silman I (1992) Proc Natl Acad Sci USA 89:10827","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR37","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/S0167-4838(99)00115-6","volume":"1433","author":"P Masson","year":"1999","unstructured":"Masson P, Xie W, Froment M-T, Levitsky V, Fortier P-L, Albaret C, Lockridge O (1999) Biochim Biophys Acta 1433:281","journal-title":"Biochim Biophys Acta"},{"key":"9144_CR38","doi-asserted-by":"crossref","first-page":"9330","DOI":"10.1074\/jbc.M006676200","volume":"276","author":"H Sun","year":"2001","unstructured":"Sun H, Yazal JE, Lockridge O, Schopfer LM, Brimijoin S, Pang YP (2001) J Biol Chem 276:9330\u20139336","journal-title":"J Biol Chem"},{"key":"9144_CR39","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1002\/(SICI)1097-461X(1998)69:1<89::AID-QUA11>3.0.CO;2-0","volume":"69","author":"C-H Hu","year":"1998","unstructured":"Hu C-H, Brinck T, Hult K (1998) Int J Quantum Chem 69:89","journal-title":"Int J Quantum Chem"},{"key":"9144_CR40","doi-asserted-by":"crossref","first-page":"9513","DOI":"10.1021\/ja971226d","volume":"119","author":"ST Wlodek","year":"1997","unstructured":"Wlodek ST, Clark TW, Scott L, McCammon JAJ (1997) Am Chem Soc 119:9513","journal-title":"Am Chem Soc"},{"key":"9144_CR41","doi-asserted-by":"crossref","first-page":"8159","DOI":"10.1021\/ja970395v","volume":"119","author":"ST Wlodek","year":"1997","unstructured":"Wlodek ST, Antosiewicz J, Briggs JM (1997) J Am Chem Soc 119:8159","journal-title":"J Am Chem Soc"},{"key":"9144_CR42","doi-asserted-by":"crossref","first-page":"9280","DOI":"10.1073\/pnas.95.16.9280","volume":"95","author":"H-X Zhou","year":"1998","unstructured":"Zhou H-X, Wlodek ST, McCammon JA (1998) Proc Natl Acad Sci USA 95:9280","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR43","doi-asserted-by":"crossref","first-page":"2981","DOI":"10.1021\/ja9933590","volume":"122","author":"S Malany","year":"2000","unstructured":"Malany S, Sawai M, Sikorski RS, Seravalli J, Quinn DM, Radic Z, Taylor P, Kronman C, Velan B, Shafferman A (2000) J Am Chem Soc 122:2981","journal-title":"J Am Chem Soc"},{"key":"9144_CR44","doi-asserted-by":"crossref","first-page":"23070","DOI":"10.1021\/jp053736x","volume":"109","author":"D Gao","year":"2005","unstructured":"Gao D, Zhan C-G (2005) J Phys Chem B 109:23070\u201323076","journal-title":"J Phys Chem B"},{"key":"9144_CR45","doi-asserted-by":"crossref","first-page":"3863","DOI":"10.1529\/biophysj.105.070276","volume":"89","author":"C-G Zhan","year":"2005","unstructured":"Zhan C-G, Gao D (2005) Biophysical Journal 89:3863","journal-title":"Biophysical Journal"},{"key":"9144_CR46","doi-asserted-by":"crossref","first-page":"4776","DOI":"10.1021\/jp0447136","volume":"109","author":"A Hamza","year":"2005","unstructured":"Hamza A, Cho H, Tai H-H, Zhan C-G (2005) J Phys Chem B 109:4776","journal-title":"J Phys Chem B"},{"key":"9144_CR47","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1002\/prot.20713","volume":"62","author":"D Gao","year":"2006","unstructured":"Gao D, Zhan C-G (2006) Proteins 62:99\u2013110","journal-title":"Proteins"},{"key":"9144_CR48","doi-asserted-by":"crossref","first-page":"710","DOI":"10.1124\/jpet.302.2.710","volume":"302","author":"H Sun","year":"2002","unstructured":"Sun H, Shen ML, Pang YP, Lockridge O, Brimijoin S (2002) J Pharmacol Exp Ther 302:710\u2013716","journal-title":"J Pharmacol Exp Ther"},{"key":"9144_CR49","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1124\/mol.62.2.220","volume":"62","author":"H Sun","year":"2002","unstructured":"Sun H, Pang YP, Lockridge O, Brimijoin S (2002) Mol Pharmacol 62:220\u2013224","journal-title":"Mol Pharmacol"},{"key":"9144_CR50","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1124\/mol.104.006924","volume":"67","author":"Y Gao","year":"2005","unstructured":"Gao Y, Atanasova E, Sui N, Pancook JD, Watkins JD, Brimijoin S (2005) Mol Pharmacol 67:204\u2013211","journal-title":"Mol Pharmacol"},{"key":"9144_CR51","doi-asserted-by":"crossref","first-page":"16656","DOI":"10.1073\/pnas.0507332102","volume":"102","author":"Y Pan","year":"2005","unstructured":"Pan Y, Gao D, Yang W, Cho H, Yang G-F, Tai H-H, Zhan C-G (2005) Proc Natl Acad Sci USA 102:16656","journal-title":"Proc Natl Acad Sci USA"},{"key":"9144_CR52","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1002\/anie.200503025","volume":"45","author":"D Gao","year":"2006","unstructured":"Gao D, Cho H, Yang W, Pan Y, Yang G-F, Tai H-H, Zhan C-G (2006) Angew Chem Int Ed 45:653\u2013657","journal-title":"Angew Chem Int Ed"},{"key":"9144_CR53","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":"GM Morris","year":"1998","unstructured":"Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJJ (1998) Comput Chem 19:1639","journal-title":"Comput Chem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9144-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-007-9144-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9144-9","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,22]],"date-time":"2025-01-22T04:21:17Z","timestamp":1737519677000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-007-9144-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,11,8]]},"references-count":53,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2008,9]]}},"alternative-id":["9144"],"URL":"https:\/\/doi.org\/10.1007\/s10822-007-9144-9","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,11,8]]}}}