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Our Science – Nicklaus Website

Marc C. Nicklaus, Ph.D.

Selected Publications

1)  Lagunin AA, Filimonov DA, Gloriozova TA, Tarasova OA, Zakharov AV, Guasch-Pamies L, Nicklaus MC, Poroikov VV.
Virtual Screening of Potential Anti-HIV Agents in Libraries of Commercially Available Organic Compounds (Russ.).
Chem. Pharm. J. (Moscow). 47: 3-21, 2013.
2)  Zakharov AV, Lagunin AA, Filimonov DA, Poroikov VV.
Quantitative prediction of antitarget interaction profiles for chemical compounds.
Chem. Res. Toxicol. 25: 2378-85, 2012.
3)  Weidlich IE, Filippov IV, Brown J, Kaushik-Basu N, Krishnan R, Nicklaus MC, Thorpe IF.
Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods.
Bioorg. Med. Chem. [Epub ahead of print], 2013.
4)  Peach ML, Zakharov AV, Liu R, Pugliese A, Tawa G, Wallqvist A, Nicklaus MC.
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.
Future Med Chem. 4: 1907-32, 2012.
5)  Zakharov AV, Peach ML, Sitzmann M, Filippov IV, McCartney HJ, Smith LH, Pugliese A, Nicklaus MC.
Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes.
Future Med Chem. 4: 1933-44, 2012.
6)  Muresan S, Sitzmann M, Southan C.
Mapping between databases of compounds and protein targets.
Methods Mol. Biol. 910: 145-64, 2012.
7)  Geczy T, Peach ML, El Kazzouli S, Sigano DM, Kang J, Valle CJ, Selezneva J, Woo W, Kedei N, Lewin NE, Garfield SH, Lim L, Mannan P, Marquez VE, Blumberg PM.
Molecular Basis for Failure of "Atypical" C1 Domain of Vav1 to Bind Diacylglycerol/Phorbol Ester.
J. Biol. Chem. 287: 13137-58, 2012.
8)  Sitzmann M, Weidlich IE, Filippov IV, Liao C, Peach ML, Ihlenfeldt WD, Karki RG, Borodina YV, Cachau RE, Nicklaus MC.
PDB ligand conformational energies calculated quantum-mechanically.
J Chem Inf Model. 52: 739-56, 2012.
9)  Yao Z, Xu Y, Zhang M, Jiang S, Nicklaus MC, Liao C.
Discovery of a novel hybrid from finasteride and epristeride as 5-alpha-reductase inhibitor.
Bioorg. Med. Chem. Lett. 21: 475-8, 2011.
10)  O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P.
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.
J Cheminform. 3: 37, 2011.
Click Here to View Expanded Bibliography.

This page was last updated on 9/13/2013.