{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T10:35:19Z","timestamp":1772966119315,"version":"3.50.1"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2008,4,1]]},"DOI":"10.1021\/ci700447r","type":"journal-article","created":{"date-parts":[[2008,3,20]],"date-time":"2008-03-20T07:00:45Z","timestamp":1205996445000},"page":"844-854","source":"Crossref","is-referenced-by-count":29,"title":["Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities"],"prefix":"10.1021","volume":"48","author":[{"given":"Federico M.","family":"Ruiz","sequence":"first","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rub\u00e9n","family":"Gil-Redondo","sequence":"additional","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Antonio","family":"Morreale","sequence":"additional","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"\u00c1ngel R.","family":"Ortiz","sequence":"additional","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Carmen","family":"F\u00e1brega","sequence":"additional","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jer\u00f3nimo","family":"Bravo","sequence":"additional","affiliation":[{"name":"Signal Transduction Group, Structural Biology and Biocomputing Programme, Centro Nacional de Investigaciones Oncol\u00f3gicas (CNIO), Melchor Fern\u00e1ndez Almagro 3, E-28029 Madrid, Spain, and Bioinformatics Unit, Centro de Biolog\u00eda Molecular Severo Ochoa (CSIC-UAM), Universidad Aut\u00f3nma de Madrid, Nicol\u00e1s Cabrera, 1. Cantoblanco, 28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2008,3,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S1470-2045(03)00959-8","volume":"4","author":"Middleton M. R.","year":"2003","journal-title":"Lancet Oncol."},{"key":"ref2\/cit2","unstructured":"Friedberg, E. C.; Walker, G. C.DNA Repair and Mutagenesis, 1st ed.American Society for Microbiology:Washington, DC,1995; p32\u201333"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"4078","DOI":"10.1021\/jo060098l","volume":"71","author":"Bren U.","year":"2006","journal-title":"J. Org. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1134","DOI":"10.1021\/tx700073d","volume":"20","author":"Bren U.","year":"2007","journal-title":"Chem. Res. Toxicol."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1161","DOI":"10.1016\/j.dnarep.2007.03.015","volume":"6","author":"McMurry T. B.","year":"2007","journal-title":"DNA Repair (Amst)"},{"key":"ref6\/cit6","first-page":"3102","volume":"42","author":"Tong W. P.","year":"1982","journal-title":"Cancer Res."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"2175","DOI":"10.1038\/sj.onc.1208250","volume":"24","author":"Yan L.","year":"2005","journal-title":"Oncogene"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2985","DOI":"10.1073\/pnas.82.9.2985","volume":"82","author":"Brent T. P.","year":"1985","journal-title":"Proc. Natl. Acad. Sci."},{"key":"ref9\/cit9","first-page":"2123","volume":"12","author":"Tagliabue G.","year":"1992","journal-title":"Anticancer Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"661","DOI":"10.1124\/jpet.102.043950","volume":"304","author":"Pepponi R.","year":"2003","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"919","DOI":"10.1002\/(SICI)1097-0215(19980911)77:6<919::AID-IJC20>3.0.CO;2-V","volume":"77","author":"Mattern J.","year":"1998","journal-title":"Int. J. Cancer"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1093\/carcin\/bgg005","volume":"24","author":"Margison G. P.","year":"2003","journal-title":"Carcinogenesis"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1038\/nrc1319","volume":"4","author":"Gerson S. L.","year":"2004","journal-title":"Nat. Rev. Cancer"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"2388","DOI":"10.1200\/JCO.2002.06.110","volume":"20","author":"Gerson S. L.","year":"2002","journal-title":"J. Clin. Oncol"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1056\/NEJMoa043331","volume":"352","author":"Hegi M. E.","year":"2005","journal-title":"N. Engl. J. Med."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1350","DOI":"10.1056\/NEJM200011093431901","volume":"343","author":"Esteller M.","year":"2000","journal-title":"N. Engl. J. Med."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"714","DOI":"10.1038\/nsmb791","volume":"11","author":"Daniels D. S.","year":"2004","journal-title":"Nat. Struct. Mol. Biol."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1719","DOI":"10.1093\/emboj\/19.7.1719","volume":"19","author":"Daniels D. S.","year":"2000","journal-title":"EMBO J."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"7113","DOI":"10.1021\/bi00021a024","volume":"34","author":"Kanugula S.","year":"1995","journal-title":"Biochemistry"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1021\/cr0404702","volume":"106","author":"Mishina Y.","year":"2006","journal-title":"Chem. Rev."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1110\/ps.03319404","volume":"13","author":"Rasimas J. J.","year":"2004","journal-title":"Protein Sci."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1328","DOI":"10.1021\/bi9518205","volume":"35","author":"Srivenugopal K. S.","year":"1996","journal-title":"Biochemistry"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"823","DOI":"10.1093\/carcin\/23.5.823","volume":"23","author":"Xu-Welliver M.","year":"2002","journal-title":"Carcinogenesis"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5368","DOI":"10.1073\/pnas.87.14.5368","volume":"87","author":"Dolan M. E.","year":"1990","journal-title":"Proc. Natl. Acad. Sci."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"11998","DOI":"10.1021\/bi00096a009","volume":"32","author":"Pegg A. E.","year":"1993","journal-title":"Biochemistry"},{"key":"ref26\/cit26","first-page":"1936","volume":"58","author":"Xu-Welliver M.","year":"1998","journal-title":"Cancer Res."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1141","DOI":"10.1016\/0006-2952(95)00249-Y","volume":"50","author":"Pegg A. E.","year":"1995","journal-title":"Biochem. Pharmacol."},{"key":"ref28\/cit28","first-page":"1269","volume":"291","author":"Kreklau E. L.","year":"1999","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1016\/j.ctrv.2006.03.004","volume":"32","author":"Rabik C. A.","year":"2006","journal-title":"Cancer Treat. Rev."},{"key":"ref30\/cit30","first-page":"5123","volume":"54","author":"Dolan M. E.","year":"1994","journal-title":"Cancer Res."},{"key":"ref31\/cit31","first-page":"3025","volume":"6","author":"Schilsky R. L.","year":"2000","journal-title":"Clin. Cancer Res."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"7861","DOI":"10.1158\/1078-0432.CCR-05-0060","volume":"11","author":"Gajewski T. F.","year":"2005","journal-title":"Clin. Cancer Res."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"1127","DOI":"10.1158\/1535-7163.1127.3.9","volume":"3","author":"Bacolod M. D.","year":"2004","journal-title":"Mol. Cancer Ther."},{"key":"ref34\/cit34","first-page":"3070","volume":"62","author":"Liu L.","year":"2002","journal-title":"Cancer Res."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1007\/s002800050984","volume":"44","author":"Phillips W. P.","year":"1999","journal-title":"Cancer Chemother. Pharmacol."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1577","DOI":"10.1158\/1078-0432.CCR-05-2198","volume":"12","author":"Ranson M.","year":"2006","journal-title":"Clin. Cancer. Res."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"89","DOI":"10.2174\/157340606775197750","volume":"2","author":"Stoermer M. J.","year":"2006","journal-title":"Med. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.drudis.2006.05.012","volume":"11","author":"Klebe G.","year":"2006","journal-title":"Drug Discov. Today"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"7427","DOI":"10.1021\/jm061021s","volume":"49","author":"Michel J.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"6596","DOI":"10.1021\/jm0608210","volume":"49","author":"Weis A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman P. A.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1023\/A:1008763014207","volume":"200","author":"Massova I.","year":"2000","journal-title":"Perspect. Drug Discov. Des."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1093\/protein\/7.3.385","volume":"7","author":"Aqvist J.","year":"1994","journal-title":"Protein Eng."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/0022-2836(82)90153-X","volume":"161","author":"Kuntz I. D.","year":"1982","journal-title":"J. Mol. Biol."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/jm010533y","volume":"45","author":"McGovern S. L.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"4265","DOI":"10.1021\/jm030266r","volume":"46","author":"McGovern S. L.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref49\/cit49","first-page":"958","volume":"296","author":"Pegg A. E.","year":"2001","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"3887","DOI":"10.1021\/jm049758+","volume":"47","author":"Nelson M. E.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref51\/cit51","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":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"3768","DOI":"10.1021\/jm010141r","volume":"44","author":"Perez C.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","volume":"28","author":"Weininger D.","year":"1988","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref54\/cit54","unstructured":"Corina Molecular Networks;GmbH Computerchemie:Germany,2000."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF00128336","volume":"4","author":"Stewart J. J.","year":"1990","journal-title":"J. Comput. Aided Mol. Des."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"2338","DOI":"10.1021\/ja00449a053","volume":"99","author":"Dewar M. J. S.","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"ref57\/cit57","unstructured":"Gil-Redondo, R.Implementaci\u00f3n de una plataforma para el cribado virtual de quimiotecas. Master Thesis;Universidad Nacional de Educaci\u00f3n a Distancia, Madrid, Spain,2006."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"6241","DOI":"10.1021\/jm060350h","volume":"49","author":"Murcia M.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1002\/jcc.1161","volume":"23","author":"Rocchia W.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1002\/prot.21269","volume":"67","author":"Morreale A.","year":"2007","journal-title":"Proteins"},{"key":"ref61\/cit61","volume-title":"The PyMOL Molecular Graphics System","author":"DeLano W. L.","year":"2002"},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert J.","year":"1977","journal-title":"J. Comp. Phys."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden T.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/jm010533y","volume":"45","author":"McGovern S. L.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"Still W.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"3089","DOI":"10.1093\/nar\/9.13.3089","volume":"9","author":"Bogden J. M.","year":"1981","journal-title":"Nucleic Acids Res."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"4050","DOI":"10.1021\/jm010006e","volume":"44","author":"Reinhard J.","year":"2001","journal-title":"J. Med. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci700447r","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T01:03:40Z","timestamp":1678064620000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci700447r"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,3,20]]},"references-count":68,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2008,4,1]]}},"alternative-id":["10.1021\/ci700447r"],"URL":"https:\/\/doi.org\/10.1021\/ci700447r","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,3,20]]}}}