Carsten Wittekindt

Ruhr University Bochum — Germany

Computer Science · Physical Sciences

13h-index579citations20works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(9), Pharmacogenetics and Drug Metabolism(7), Analytical Chemistry and Chromatography(4), Sirtuins and Resveratrol in Medicine(3), Synthesis and Biological Evaluation(3)

Publications20 total

Nanoconfinement effects on hydrated excess protons in layered materials
Nature Communications·2013· 76 citedOpen Access
Water confined between sheets of mackinawite FeS minerals
The Journal of Chemical Physics·2012· 24 citedOpen Access
Antifungal activities of novel non-azole molecules against S. cerevisiae and C. albicans
European Journal of Medicinal Chemistry·2011· 23 citedOpen Access
Identification of novel CYP2A6 inhibitors by virtual screening
Bioorganic & Medicinal Chemistry·2011· 12 citedOpen Access
Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides
Journal of the American Chemical Society·2011· 57 cited
Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics
Journal of Cheminformatics·2010Open Access
Molecular fragments chemoinformatics
Journal of Cheminformatics·2010Open Access
COSMO‐RS as a Predictive Tool for Lipophilicity
QSAR & Combinatorial Science·2009· 29 cited
Screening the partition behavior of a large number of chemicals with a quantum-chemical software
Chemosphere·2009· 23 cited
Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 Inhibitors
Journal of Medicinal Chemistry·2008· 73 citedOpen Access
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed
Chemistry Central Journal·2008Open Access
Identification of inhibitors of the nicotine metabolising CYP2A6 enzyme—an in silico approach
The Pharmacogenomics Journal·2007· 22 cited
Comment on “Comparison of Predictivities of Log <i>P</i> Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada, <i>QSAR Comb. Sci.</i> 2007, <i>26</i>, 109–116
QSAR & Combinatorial Science·2007· 2 cited
New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three‐dimensional quantitative structure‐activity relationship (3D‐QSAR) analysis
British Journal of Pharmacology·2007· 44 citedOpen Access
<i>N,N</i>‘-Bisbenzylidenebenzene-1,4-diamines and<i>N,N</i>‘-Bisbenzylidenenaphthalene-1,4-diamines as Sirtuin Type 2 (SIRT2) Inhibitors
Journal of Medicinal Chemistry·2006· 36 citedOpen Access
Comparative and pharmacophore model for deacetylase SIRT1
Journal of Computer-Aided Molecular Design·2006· 48 cited
Three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis of CYP2B6 enzyme
Toxicology Letters·2006
Predictive Three-Dimensional Quantitative Structure−Activity Relationship of Cytochrome P450 1A2 Inhibitors
Journal of Medicinal Chemistry·2005· 59 citedOpen Access
Quantitative Structure−Activity Relationship Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme
Journal of Medicinal Chemistry·2004· 46 citedOpen Access
Integrin specificity of the cyclic Arg‐Gly‐Asp motif and its role in integrin‐targeted gene transfer
Biotechnology and Applied Biochemistry·2004· 5 cited

Frequent Co-authors

Antti Poso(9), Risto O. Juvonen(7), Hannu Raunio(7), Minna Rahnasto(6), Maija Lahtela‐Kakkonen(4), Dominik Marx(3), Antero Salminen(3), Laura E. Korhonen(3), Miia Turpeinen(3), Andreas Klamt(3), Tero Huhtiniemi(2), Tiina Suuronen(2), Erik A. A. Wallén(2), Jukka Leppänen(2), Jukka Leppänen(2), Olavi Pelkonen(2), Kaisa A. Salminen(2), Daniel Muñoz‐Santiburcio(1), Valtteri Rinne(1), Elina M. Jarho(1)