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M.","year":"1989","journal-title":"European Biophysics Journal with Biophysics Letters"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1093\/protein\/4.5.531","volume":"4","author":"Pitt W. R.","year":"1991","journal-title":"Protein Eng."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1093","DOI":"10.1006\/jmbi.1999.2809","volume":"289","author":"Verdonk M. L.","year":"1999","journal-title":"J. Mol. Biol."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1867","DOI":"10.1021\/ci200150p","volume":"51","author":"Rossato G.","year":"2011","journal-title":"J. Chem. Inf. 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