List of recent publications
- Determination of Reaction Mappings and Reaction Center Information:
The Imaginary Transition State Energy approach.J. Chem. Inf. Model.,48 (6), 1181–1189, 2008.
- Automatic Determination of Reaction Mappings and Reaction Center Information II:
Validation on a Biochemical Reaction Database. J Chem Inf Model,48 (6), 1190–1198, 2008.
- Similarity based docking. J Chem Inf Model. 2008 Jan-Feb;48(1):186-96
- On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes.
Chem Cent J. 2007 Nov 15; 1:29
- Inverse in silico screening of 5/6/67 substituted Halogenoindirubins reveals PDK1 as target. Chem. Biol. 2007
Nov;14(11):1207-14
- Combined Similarity and QSPR Virtual Screening for Guest Molecules of β-Cyclodextrin, New Journal of Chemistry, 2007,
31, 1941-1949, DOI: 10.1039/b707856k
- Flavonoids affect actin functions in cytoplasm and nucleus, Biophys J. 2007 Oct 15;93(8):2767-80.
- Improved cyclodextrin based receptors for camptothecin by inverse virtual screening. Chemistry 2007;13(24):6801-9.
- Glamdock: Development and validation of a new docking tool on several thousand protein-ligand complexes.
Journal of Chemical Information and Modelling, J Chem Inf Model. 2007 Jul-Aug;47(4):1657-72.
- Graph-Based Molecular Alignment (GMA). Journal of Chemical Information and Modelling.
2007 Mar-Apr;47(2):591-601.
- Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse
docking strategies. Journal of Chemical Information and Modelling. 2006 Mar-Apr;46(2):903-11.
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- A simple approach for protein name identication: prospects and limits. BMC Bioinformatics. 2005;6 Suppl 1:S15.
Epub 2005 May 24.