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R.","year":"2003","journal-title":"Biopolymers"},{"key":"ref7\/cit7","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":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1093\/protein\/6.7.723","volume":"6","author":"Shoichet B. K.","year":"1993","journal-title":"Protein Eng."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref10\/cit10","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":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1007\/s11721-007-0006-9","volume":"1","author":"Korb O.","year":"2007","journal-title":"Swarm Intelligence"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1021\/ci800298z","volume":"49","author":"Korb O.","year":"2009","journal-title":"J. Chem Inf. Model."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1016\/j.asoc.2007.05.005","volume":"8","author":"Janson S.","year":"2008","journal-title":"Appl. Soft. Comput."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"612","DOI":"10.1002\/jcc.20542","volume":"28","author":"Chen H. M.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1111\/j.1747-0285.2007.00588.x","volume":"70","author":"Namasivayam V.","year":"2007","journal-title":"Chem. Biol. Drug Des."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1942","DOI":"10.1109\/ICNN.1995.488968","volume":"4","author":"Kennedy J.","year":"1995","journal-title":"Proc. IEEE Int. Conf. Neural Networks"},{"key":"ref17\/cit17","first-page":"1","volume":"17","author":"Muegge I.","year":"2001","journal-title":"Rev. Comput. Chem."},{"key":"ref18\/cit18","first-page":"41","volume":"18","author":"B\u00f6hm H. J.","year":"2002","journal-title":"Rev. Comput. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"Weiner S. J.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref20\/cit20","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. 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Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1002\/prot.20149","volume":"57","author":"Kellenberger E.","year":"2004","journal-title":"Proteins"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1038\/sj.bjp.0707515","volume":"153","author":"Moitessier N.","year":"2007","journal-title":"Br. J. Pharmacol."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1021\/jm061277y","volume":"50","author":"Hartshorn M. J.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2977","DOI":"10.1021\/jm030580l","volume":"47","author":"Wang R.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"6789","DOI":"10.1021\/jm0608356","volume":"49","author":"Huang N.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","volume-title":"MOE 2007.09","year":"2009"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1006\/jmbi.2001.4988","volume":"312","author":"Ren J.","year":"2001","journal-title":"J. Mol. Biol."},{"key":"ref45\/cit45","volume-title":"World Drug Index","year":"2001"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"Lipinski C. A.","year":"1997","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"Veber D. F.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"2108","DOI":"10.1021\/ci800110p","volume":"48","author":"Cheeseright T. J.","year":"2008","journal-title":"J. Chem. Inf. 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