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Comput.-Aided Drug Des."},{"issue":"2","key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1021\/ci034260m","volume":"44","author":"Baurin N.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"1","key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1016\/j.compbiolchem.2004.11.003","volume":"29","author":"Sirois S.","year":"2005","journal-title":"Comput. Biol. Chem."},{"issue":"3","key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1007\/s11030-006-9040-6","volume":"10","author":"Verheij H. J.","year":"2006","journal-title":"Mol. Diversity"},{"issue":"4","key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"478","DOI":"10.1021\/jm9700878","volume":"41","author":"Potter T.","year":"1998","journal-title":"J. Med. Chem."},{"issue":"8","key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"771","DOI":"10.2174\/1386207043328238","volume":"7","author":"Schuffenhauer A.","year":"2004","journal-title":"Comb. Chem. High Throughput Screen."},{"issue":"4","key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"397","DOI":"10.2174\/1568026053828376","volume":"5","author":"Jacoby E.","year":"2005","journal-title":"Curr. Top. Med. Chem."},{"issue":"3","key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1177\/1087057107299427","volume":"12","author":"Crisman T. J.","year":"2007","journal-title":"J. Biomol. Screen."},{"issue":"7","key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"286","DOI":"10.1016\/S1359-6446(00)01517-8","volume":"5","author":"Valler M. 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