{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T20:45:45Z","timestamp":1773780345234,"version":"3.50.1"},"reference-count":38,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2007,5,1]]},"DOI":"10.1021\/ci600570r","type":"journal-article","created":{"date-parts":[[2007,4,11]],"date-time":"2007-04-11T12:00:51Z","timestamp":1176292851000},"page":"1087-1096","source":"Crossref","is-referenced-by-count":9,"title":["Exploration of Rate-Limiting Conformational State for 5-[(7-Chloro-4-quinolinyl)amino]-3-[(alkylamino)methyl][1,1\u2018-biphenyl]-2-ols and N<sup>\u03c9<\/sup>-Oxides (Tebuquine Analogues) for Antimalarial Activity Using Molecular Shape Analysis and Molecular Field Analysis Studies"],"prefix":"10.1021","volume":"47","author":[{"given":"Pooja","family":"Sharma","sequence":"first","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (CSIR), Kolkata 700032, India, and Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, Varanasi 221005, India"}]},{"given":"Sandeep","family":"Chhabra","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (CSIR), Kolkata 700032, India, and Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, Varanasi 221005, India"}]},{"given":"Nitin","family":"Rai","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (CSIR), Kolkata 700032, India, and Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, Varanasi 221005, India"}]},{"given":"Nanda","family":"Ghoshal","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (CSIR), Kolkata 700032, India, and Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, Varanasi 221005, India"}]}],"member":"316","published-online":{"date-parts":[[2007,4,11]]},"reference":[{"key":"ci600570rb00001\/ci600570rb00001_1","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1038\/22880","volume":"400","author":"Wahlgren M.","year":"1999","journal-title":"Nature"},{"key":"ci600570rb00002\/ci600570rb00002_1","volume-title":"http:\/\/www.rbm.who.int (accessed","author":"Roll Back Malaria","year":"2007"},{"key":"ci600570rb00003\/ci600570rb00003_1","first-page":"65","volume":"33","author":"Frevert U.","year":"2001","journal-title":"Hepatology"},{"key":"ci600570rb00004\/ci600570rb00004_1","doi-asserted-by":"crossref","first-page":"1333","DOI":"10.1053\/jhep.2001.24740","volume":"33","author":"Barnwell J. W","year":"2001","journal-title":"Hepatology"},{"key":"ci600570rb00005\/ci600570rb00005_1","first-page":"138","volume":"5","author":"Vroman J. A.","year":"1999","journal-title":"Curr. Pharm. Des."},{"key":"ci600570rb00006\/ci600570rb00006_1","first-page":"58","volume":"92","author":"White N. J","year":"1998","journal-title":"Ann. Trop. Med. Parasitol."},{"key":"ci600570rb00007\/ci600570rb00007_1","first-page":"736","volume":"55","author":"Dorn A.","year":"1998","journal-title":"Biochem. Pharmacol."},{"key":"ci600570rb00008\/ci600570rb00008_1","doi-asserted-by":"crossref","first-page":"4639","DOI":"10.1021\/jm9902180","volume":"42","author":"Vippagunta S. R.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci600570rb00009\/ci600570rb00009_1","doi-asserted-by":"crossref","first-page":"686","DOI":"10.1128\/AAC.42.3.682","volume":"42","author":"Hawley S. R.","year":"1998","journal-title":"Antimicrob. Agents Chemother."},{"key":"ci600570rb00010\/ci600570rb00010_1","first-page":"58","volume":"77","author":"O'Neill P. M.","year":"1998","journal-title":"A Chemical Perspective. Pharmacol. Ther."},{"key":"ci600570rb00011\/ci600570rb00011_1","doi-asserted-by":"crossref","first-page":"448","DOI":"10.1021\/jm960370r","volume":"40","author":"O'Neill P. M.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci600570rb00012\/ci600570rb00012_1","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1021\/jm00156a010","volume":"29","author":"Werbel L. M.","year":"1986","journal-title":"J. Med. Chem."},{"key":"ci600570rb00013\/ci600570rb00013_1","volume-title":"version 4.10","author":"Cerius","year":"2007"},{"key":"ci600570rb00014\/ci600570rb00014_1","doi-asserted-by":"crossref","first-page":"10035","DOI":"10.1021\/ja00051a041","volume":"114","author":"Rappe A. K.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ci600570rb00015\/ci600570rb00015_1","first-page":"526","volume":"2","author":"Hirashima A.","year":"2003","journal-title":"Internet Electron. J. Mol. Des."},{"key":"ci600570rb00016\/ci600570rb00016_1","unstructured":"Friedman, J. H.Multivariate Adaptive Regression Splines; Technical Report 102, Stanford University, Department of Statistics:\u2009 Stanford, CA, 1988."},{"key":"ci600570rb00017\/ci600570rb00017_1","volume-title":"Adaptation in Artificial and Natural Systems","author":"Holland","year":"1975"},{"key":"ci600570rb00018\/ci600570rb00018_1","first-page":"866","volume":"34","author":"Rogers D.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600570rb00019\/ci600570rb00019_1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/j.bmcl.2003.10.006","volume":"14","author":"Ghoshal N.","year":"2004","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ci600570rb00020\/ci600570rb00020_1","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1021\/ci060057q","volume":"46","author":"Sharma P.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci600570rb00020\/ci600570rb00020_2","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1007\/s00894-005-0273-6","volume":"11","author":"Bhattacharya P.","year":"2005","journal-title":"J. Mol. Model."},{"key":"ci600570rb00021\/ci600570rb00021_1","unstructured":"Hopfinger, A. J.; Tokarski, J. S. InPractical Applications ofComputer-Aided Design; Charifson, P. S., Ed.; Marcel Dekker:\u2009 New York, 1997; pp 105\u2212164."},{"key":"ci600570rb00022\/ci600570rb00022_1","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/jm00163a045","volume":"33","author":"Burke B. J.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci600570rb00023\/ci600570rb00023_1","unstructured":"Burke, B. J.; Hopfinger, A. J. InMolecular Similarity; Johnson, M. A., Maggiora, G. M., Ed.; John Wiley and Sons:\u2009 New York, 1990; pp 11\u221273."},{"key":"ci600570rb00024\/ci600570rb00024_1","unstructured":"Hopfinger, A. J.; Burke, B. J. InConcepts and Applications of MolecularSimilarity; Johnson, M. A., Maggiora, G. M., Ed.; John Wiley and Sons:\u2009 New York, 1990; p 173."},{"key":"ci600570rb00025\/ci600570rb00025_1","volume-title":"http:\/\/www.accelrys.com\/doc\/life\/cerius410L\/forcefield_engines\/SimToolsTOC.doc.html (accessed","author":"Accelrys","year":"2007"},{"key":"ci600570rb00026\/ci600570rb00026_1","unstructured":"Wold, S.; Eriksson, L. InChemometric Methods in Molecular Design; Waterbeemd, H. V. D. Ed.; VCH Publishers, Inc.\u2009 New York, 1995; pp 309\u2212318."},{"key":"ci600570rb00027\/ci600570rb00027_1","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1016\/S1093-3263(01)00123-1","volume":"20","author":"Golbraikh A.","year":"2002","journal-title":"J. Mol. Graphics Modell."},{"key":"ci600570rb00028\/ci600570rb00028_1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1023\/A:1025386326946","volume":"17","author":"Golbraikh A.","year":"2003","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci600570rb00029\/ci600570rb00029_1","volume-title":"Proc. Conf. Matrix Pencils","author":"Wold S.","year":"1982"},{"key":"ci600570rb00030\/ci600570rb00030_1","unstructured":"Ruhe, A.; K\u00e5gstro, B. M. InLecture Notes in Mathematics 973; Springer-Verlag:\u2009 Heidelberg, Germany, 1982; pp 286\u2212293."},{"key":"ci600570rb00031\/ci600570rb00031_1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1080\/00401706.1978.10489693","volume":"20","author":"Wold S","year":"1978","journal-title":"Technometrics"},{"key":"ci600570rb00033\/ci600570rb00033_1","first-page":"3263","volume":"44","author":"Fan Y.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci600570rb00034\/ci600570rb00034_1","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/j.chemosphere.2005.07.002","volume":"63","author":"Furusjo E.","year":"2006","journal-title":"Chemosphere"},{"key":"ci600570rb00035\/ci600570rb00035_1","first-page":"2090","volume":"38","author":"Hahn M","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci600570rb00036\/ci600570rb00036_1","first-page":"51","volume":"1","author":"Hirashima A.","year":"2002","journal-title":"Internet Electron. J. Mol. Des."},{"key":"ci600570rb00037\/ci600570rb00037_1","doi-asserted-by":"crossref","first-page":"2329","DOI":"10.1021\/ac00220a013","volume":"62","author":"Stanton D. T.","year":"1990","journal-title":"Anal. Chem."},{"key":"ci600570rb00038\/ci600570rb00038_1","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1021\/ci00049a002","volume":"26","author":"Stouch T. R.","year":"1986","journal-title":"J. Chem. Inf. Comput. Sci."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci600570r","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,15]],"date-time":"2023-03-15T04:49:52Z","timestamp":1678855792000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci600570r"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,4,11]]},"references-count":38,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2007,5,1]]}},"alternative-id":["10.1021\/ci600570r"],"URL":"https:\/\/doi.org\/10.1021\/ci600570r","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,4,11]]}}}