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Enhanced CACTVS browser of the Open NCI Database.
Ihlenfeldt WD, Voigt JH, Bienfait B, Oellien F, Nicklaus MC. Ihlenfeldt WD, et al. J Chem Inf Comput Sci. 2002 Jan-Feb;42(1):46-57. doi: 10.1021/ci010056s. J Chem Inf Comput Sci. 2002. PMID: 11855965
Tautomerism in large databases.
Sitzmann M, Ihlenfeldt WD, Nicklaus MC. Sitzmann M, et al. Among authors: ihlenfeldt wd. 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.
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: ihlenfeldt wd. 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.
Adapting CHMTRN (CHeMistry TRaNslator) for a New Use.
Judson PN, Ihlenfeldt WD, Patel H, Delannée V, Tarasova N, Nicklaus MC. Judson PN, et al. Among authors: ihlenfeldt wd. J Chem Inf Model. 2020 Jul 27;60(7):3336-3341. doi: 10.1021/acs.jcim.0c00448. Epub 2020 Jul 1. J Chem Inf Model. 2020. PMID: 32539385 Free PMC article.
13 results