Highlights

News

Molecular Design - new textbook by G. Schneider:
Schneider, G. and Baringhaus, K.-H. (2008) Molecular Design - Concepts and Applications. Wiley-VCH, Weinheim, New York.
- Matthias Rupp receives a "best poster" award at the 3rd German Conference on Chemoinformatics for his poster "Molecular Similarity for Machine Learning in Drug Development", Goslar, November 2007
- Gisbert Schneider receives Award "Professor des Jahres 2006" by UNICUM in Köln, November 2006

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Selected modlab publications

A complete list of all publications can be accessed here.

Grabowski K, Baringhaus KH, Schneider G. (2008) Scaffold diversity of natural-products: Inspiration for combinatorial library design. Nat Prod Rep., accepted.


Tanrikulu Y, Schneider G. (2008) Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening. Nat Rev Drug Discov. 2008 Aug;7(8):667-77. PubMed


Hiss JA, Resch E, Schreiner A, Meissner M, Starzinski-Powitz A, Schneider G. (2008) Domain organization of long signal peptides of single-pass integral membrane proteins reveals multiple functional capacity PLoS ONE. 2008 Jul 23;3(7):e2767. PubMed


Hartenfeller M, Proschak E, Schüller A, Schneider G. (2008) Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem Biol Drug Des. 2008 Jul;72(1):16-26. PubMed


Schmuker, M. and Schneider, G. (2007) Processing and classification of chemical data inspired by insect olfaction. Proc. Natl Acad Sci USA. 2007 Dec 18;104(51):20285-9. PubMed


Renner, S., Hechenberger, M., Noeske, T., Böcker, A., Jatzke, C., Schmuker, M., Parsons, C. G., Weil, T. and Schneider, G. (2007) Searching for drug scaffolds with 3D pharmacophores and neural network ensembles. Angew Chem Int Ed Engl. 2007;46(28):5336-9. PubMed


Proschak E, Rupp M, Derksen S, Schneider G. (2008) Shapelets: possibilities and limitations of shape-based virtual screening. J Comput Chem. 2008 Jan 15;29(1):108-14. PubMed


Hiss JA, Bredenbeck A, Losch FO, Wrede P, Walden P, Schneider G. (2007) Design of MHC I stabilizing peptides by agent-based exploration of sequence space. Protein Eng Des Sel. 2007 Mar;20(3):99-108. PubMed


Challenges in Virtual ScreeningGlen, R. and Schneider, G. (Eds) (2006) "*Challenges in Virtual Screening ", Special Issue, *QSAR & Combinatorial Science 25(12), Wiley-VCH, Weinheim, New York.




Noeske T, Sasse BC, Stark H, Parsons CG, Weil T, Schneider G. (2006) Predicting Compound Selectivity by Self-Organizing Maps: Cross-Activities of Metabotropic Glutamate Receptor Antagonists. ChemMedChem. 2006 Oct 13;1(10):1066-1068. PubMed


Schneider, G. and Fechner, U. (2005) Computer-based de novo design of druglike molecules. Nature Rev. Drug Discov. 2005 Aug;4(8):649-63. PubMed



QSAR & Combinatorial ScienceDowns, G. and Schneider, G. (Eds) (2003) "*Machine Learning Methods in QSAR Modelling", Special Issue, *QSAR & Combinatorial Science 22(5), Wiley-VCH, Weinheim, New York.



Protein-Ligand InteractionsBöhm, H.-J. and Schneider, G. (Eds) (2003) Protein-Ligand Interaction: From Molecular Recognition to Drug Design. Wiley-VCH, Weinheim, New York.



Adaptive Systems in Drug DesignSchneider, G. and So, S.-S. (2001) Adaptive Systems in Drug Design. Landes Bioscience, Georgetown.



Virtual Screening for Bioactive MoleculesBöhm, H.-J. and Schneider, G. (Eds) (2000) Virtual Screening for Bioactive Molecules. Wiley-VCH, Weinheim, New York.



Concepts in Protein Engineering and DesignWrede, P. and Schneider, G. (Eds) (1994) Concepts in Protein Engineering and Design. Walter-de-Gruyter, Berlin, New York.


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