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Our Science – Nicklaus Website

Marc C. Nicklaus, Ph.D.

Selected Publications

1)  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.
[Journal]
2)  Sitzmann M, Ihlenfeldt WD, Nicklaus MC.
Tautomerism in large databases.
J. Comput. Aided Mol. Des. 24: 521-51, 2010.
[Journal]
3)  Ihlenfeldt WD, Voigt JH, Bienfait B, Oellien F, Nicklaus MC.
Enhanced CACTVS browser of the Open NCI Database.
J Chem Inf Comput Sci. 42: 46-57, 2002.
[Journal]
4)  Nicklaus MC, Neamati N, Hong H, Mazumder A, Sunder S, Chen J, Milne GW, Pommier Y.
HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching.
J Med Chem. 40: 920-9, 1997.
[Journal]
5)  Nicklaus MC, Wang S, Driscoll JS, Milne GW.
Conformational changes of small molecules binding to proteins.
Bioorg Med Chem. 3: 411-28, 1995.
[Journal]
6)  Zakharov AV, Peach ML, Sitzmann M, Nicklaus MC.
A new approach to radial basis function approximation and its application to QSAR.
J Chem Inf Model. 54: 713-9, 2014.
[Journal]
7)  Veselovsky AV, Zharkova MS, Poroikov VV, Nicklaus MC.
Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy.
SAR QSAR Environ Res. [Epub ahead of print], 2014.
[Journal]
8)  Zakharov AV, Peach ML, Sitzmann M, Nicklaus MC.
QSAR modeling of imbalanced high-throughput screening data in PubChem.
J Chem Inf Model. 54: 705-12, 2014.
[Journal]
9)  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. 21: 3127-37, 2013.
[Journal]
10)  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.
[Journal]
Click Here to View Expanded Bibliography.

This page was last updated on 6/30/2014.