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Trans."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jm901137j","volume":"53","author":"Baell J. B.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"3099","DOI":"10.1016\/0006-2952(73)90196-2","volume":"22","author":"Cheng Y.","year":"1973","journal-title":"Biochem. Pharmacol."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","unstructured":"McKinney, W. Data Structures for Statistical Computing in Python.Proceedings of the 9th Python in Science Conference, Austin, Texas, June 28\u2013July 3, 2010; pp51\u201356.","DOI":"10.25080\/Majora-92bf1922-00a"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1007\/978-1-4939-0354-2_24","volume":"1140","author":"Elkins J. M.","year":"2014","journal-title":"Methods Mol. 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