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Model."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1002\/jcc.540100804","volume":"10","author":"Clark M.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1007\/BF01593790","volume":"12","author":"Powell M. J. D.","year":"1977","journal-title":"Math. Program."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"3219","DOI":"10.1016\/0040-4020(80)80168-2","volume":"36","author":"Gasteiger J.","year":"1980","journal-title":"Tetrahedron"},{"key":"ref21\/cit21","volume-title":"PyMol","author":"DeLano W. L.","year":"2002"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"Bernstein F. 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Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1007\/BF00124474","volume":"10","author":"Jain A. N.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref35\/cit35","first-page":"27","volume":"8","author":"Helma C.","year":"2005","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1021\/ci800305f","volume":"49","author":"Sander T.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1038\/nbt1284","volume":"25","author":"Keiser M. J.","year":"2007","journal-title":"Nat. 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