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BUILDER v.2: improving the chemistry of a de novo design strategy.
Roe DC, Kuntz ID. Roe DC, et al. J Comput Aided Mol Des. 1995 Jun;9(3):269-82. doi: 10.1007/BF00124457. J Comput Aided Mol Des. 1995. PMID: 7561978
Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.
Kick EK, Roe DC, Skillman AG, Liu G, Ewing TJ, Sun Y, Kuntz ID, Ellman JA. Kick EK, et al. Among authors: roe dc. Chem Biol. 1997 Apr;4(4):297-307. doi: 10.1016/s1074-5521(97)90073-9. Chem Biol. 1997. PMID: 9195867
Finding potential DNA-binding compounds by using molecular shape.
Grootenhuis PD, Roe DC, Kollman PA, Kuntz ID. Grootenhuis PD, et al. Among authors: roe dc. J Comput Aided Mol Des. 1994 Dec;8(6):731-50. doi: 10.1007/BF00124018. J Comput Aided Mol Des. 1994. PMID: 7738607
Automated site-directed drug design using molecular lattices.
Lewis RA, Roe DC, Huang C, Ferrin TE, Langridge R, Kuntz ID. Lewis RA, et al. Among authors: roe dc. J Mol Graph. 1992 Jun;10(2):66-78, 106. doi: 10.1016/0263-7855(92)80059-m. J Mol Graph. 1992. PMID: 1637751
A novel mechanism for inhibition of HIV-1 reverse transcriptase.
Skillman AG, Maurer KW, Roe DC, Stauber MJ, Eargle D, Ewing TJ, Muscate A, Davioud-Charvet E, Medaglia MV, Fisher RJ, Arnold E, Gao HQ, Buckheit R, Boyer PL, Hughes SH, Kuntz ID, Kenyon GL. Skillman AG, et al. Among authors: roe dc. Bioorg Chem. 2002 Dec;30(6):443-58. doi: 10.1016/s0045-2068(02)00502-3. Bioorg Chem. 2002. PMID: 12642128
Structural Studies of a Borane-Modified Phosphate Diester Linkage: Ab Initio Calculations on the Dimethylboranophosphate Anion and the Single-Crystal X-ray Structure of Its Diisopropylammonium Salt.
Summers JS, Roe D, Boyle PD, Colvin M, Shaw BR. Summers JS, et al. Inorg Chem. 1998 Aug 24;37(17):4158-4159. doi: 10.1021/ic971435z. Inorg Chem. 1998. PMID: 11670542 No abstract available.
Identification of binding specificity-determining features in protein families.
Anderson PC, De Sapio V, Turner KB, Elmer SP, Roe DC, Schoeniger JS. Anderson PC, et al. Among authors: roe dc. J Med Chem. 2012 Mar 8;55(5):1926-39. doi: 10.1021/jm200979x. Epub 2012 Feb 17. J Med Chem. 2012. PMID: 22289061
Identification of novel small molecules that bind to two different sites on the surface of tetanus toxin C fragment.
Cosman M, Lightstone FC, Krishnan VV, Zeller L, Prieto MC, Roe DC, Balhorn R. Cosman M, et al. Among authors: roe dc. Chem Res Toxicol. 2002 Oct;15(10):1218-28. doi: 10.1021/tx025570m. Chem Res Toxicol. 2002. PMID: 12387617
PostDOCK: a structural, empirical approach to scoring protein ligand complexes.
Springer C, Adalsteinsson H, Young MM, Kegelmeyer PW, Roe DC. Springer C, et al. Among authors: roe dc. J Med Chem. 2005 Nov 3;48(22):6821-31. doi: 10.1021/jm0493360. J Med Chem. 2005. PMID: 16250641
Predicting protein-protein interactions using signature products.
Martin S, Roe D, Faulon JL. Martin S, et al. Bioinformatics. 2005 Jan 15;21(2):218-26. doi: 10.1093/bioinformatics/bth483. Epub 2004 Aug 19. Bioinformatics. 2005. PMID: 15319262
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