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Page 1
Software and resources for computational medicinal chemistry.
Liao C, Sitzmann M, Pugliese A, Nicklaus MC. Liao C, et al. Among authors: sitzmann m. 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.
Tautomerism in large databases.
Sitzmann M, Ihlenfeldt WD, Nicklaus MC. Sitzmann M, et al. 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.
Enumeration of ring-chain tautomers based on SMIRKS rules.
Guasch L, Sitzmann M, Nicklaus MC. Guasch L, et al. Among authors: sitzmann m. J Chem Inf Model. 2014 Sep 22;54(9):2423-32. doi: 10.1021/ci500363p. Epub 2014 Sep 9. J Chem Inf Model. 2014. PMID: 25158156 Free PMC article.
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. 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.
Mapping between databases of compounds and protein targets.
Muresan S, Sitzmann M, Southan C. Muresan S, et al. Among authors: sitzmann m. Methods Mol Biol. 2012;910:145-64. doi: 10.1007/978-1-61779-965-5_8. Methods Mol Biol. 2012. PMID: 22821596 Free PMC article.