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Tautomerism in large databases.
Sitzmann M, Ihlenfeldt WD, Nicklaus MC. Sitzmann M, et al. Among authors: nicklaus mc. J Comput Aided Mol Des. 2010 Jun;24(6-7):521-51. doi: 10.1007/s10822-010-9346-4. Epub 2010 May 29. J Comput Aided Mol Des. 2010. PMID: 20512400 Free PMC article.
Enhanced CACTVS browser of the Open NCI Database.
Ihlenfeldt WD, Voigt JH, Bienfait B, Oellien F, Nicklaus MC. Ihlenfeldt WD, et al. Among authors: nicklaus mc. J Chem Inf Comput Sci. 2002 Jan-Feb;42(1):46-57. doi: 10.1021/ci010056s. J Chem Inf Comput Sci. 2002. PMID: 11855965
Software and resources for computational medicinal chemistry.
Liao C, Sitzmann M, Pugliese A, Nicklaus MC. Liao C, et al. Among authors: nicklaus mc. Future Med Chem. 2011 Jun;3(8):1057-85. doi: 10.4155/fmc.11.63. Future Med Chem. 2011. PMID: 21707404 Free PMC article. Review.
PDB ligand conformational energies calculated quantum-mechanically.
Sitzmann M, Weidlich IE, Filippov IV, Liao C, Peach ML, Ihlenfeldt WD, Karki RG, Borodina YV, Cachau RE, Nicklaus MC. Sitzmann M, et al. Among authors: nicklaus mc. J Chem Inf Model. 2012 Mar 26;52(3):739-56. doi: 10.1021/ci200595n. Epub 2012 Feb 21. J Chem Inf Model. 2012. PMID: 22303903 Free PMC article.
126 results