Institut für organische Chemie &
chemische Biologie Prof. Dr. Gisbert Schneider

Expertise

Chemie- und Bioinformatik
Entwicklung und Anwendung von Verfahren des Virtuellen Screenings für die Suche nach neuen Leitstrukturen
Anwendung von maschinellen Lernverfahren zur Etablierung von Struktur-Aktivitätsbeziehungen
Einsatz evolutionärer Algorithmen und neuronaler Netze im Moleküldesign
Analyse von Protein-Targeting-Signalen

Methoden und Geräte

Multiprozessor Linux Cluster
Zahlreiche kommerzielle und eigene Software, inkl. MOE, Matlab

Publikationen

Renner, S., Noeske, T., Parsons, C. P., Weil, T. and Schneider, G. (2005) New allosteric modulators of metabotrobic glutamate receptor 5 (mGluR5) found by ligand-based virtual screening. ChemBioChem 6, 620-625.
Byvatov, E., Sasse, B. C., Stark, H. and Schneider, G. (2005) From virtual to real screening for novel D3 dopamine receptor ligands. ChemBioChem, 6, 997-999.
Renner, S., Ludwig, V., Boden, O., Scheffer, U., Göbel, M. and Schneider, G. (2005) New inhibitors of the Tat-TAR RNA interaction found with a “fuzzy” pharmacophore model. ChemBioChem, 6, 1119-1125.
Böcker, A., Derksen, S., Schmidt, E., Teckentrup, A. and Schneider, G. (2005) A hierarchical clustering approach for large compound libraries. J. Chem. Inf. Model. 45, 807-815.
Werz, O., Tretiakova, I., Michel, A., Ulke, A., Hörnig, M., Franke, L., Schneider, G., Samuelsson, B., Rådmark, O. and Steinhilber, D. (2005) Caspase-mediated degradation of human 5 -lipoxygenase in B-lymphocytic cells. Proc. Natl. Acad. Sci. USA 102, 13164-13169.
Fechner, U., Paetz, J. and Schneider, G. (2005) Comparison of three holographic fingerprint descriptors and their binary counterparts. QSAR Comb. Sci. 24, 961-967.
Franke, L., Byvatov, E., Werz, O., Steinhilber, D., Schneider, P. and Schneider, G. (2005) Extraction and visualization of potential pharmacophore points using Support Vector Machines: Application to ligand-based virtual screening for COX-2 inhibitors. J. Med. Chem. 48, 6997-7004.
Givehchi, A. and Schneider, G. (2005) Multi-space classification for predicting GPCR ligands. Mol. Divers. 9, 371-383.
Schneider, G. and Fechner, U. (2005) Computer-based de novo design of druglike molecules. Nature Rev. Drug Discov. 4, 649-663.
Byvatov, E., Sasse, B. C., Stark, H. and Schneider, G. (2005) From virtual to real screening for novel D3 dopamine receptor ligands, ChemBioChem, in press
Renner, S., Ludwig, V., Boden, O., Scheffer, U., Göbel, M. and Schneider, G. (2005) New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model, ChemBioChem, in press
Renner, S., Noeske, T., Parsons, C.G., Schneider, P., Weil, T. and Schneider, G. (2005) New allosteric modulators of metabotropic glutamate receptor 5 (mGluR5) found by ligand-based virtual screening, ChemBioChem, in press
Givehchi, A. and Schneider, G. (2005) Multi-space classification for predicting GPCR ligands. Mol. Divers., in press.
Renner, S. and Schneider, G. (2004) Fuzzy pharmacophore models from molecular alignments for correlation-vector based virtual screening.
J. Med. Chem. 47, 4653–4664.
Byvatov, E. and Schneider, G. (2004) SVM-based feature selection for characterization of focused compound collections, J. Chem. Inf. Comput. Sci. 44, 993-999.
Fechner, U. and Schneider, G. (2004) Evaluation of distance metrics for ligand-based similarity searching, Chembiochem 5, 538-540.
Schneider, G. and Fechner, U. (2004) Advances in the prediction of protein targeting signals, Proteomics 4, 1571-1580.
Fechner, U., Franke, L., Renner, S., Schneider, P., and Schneider, G. (2003) Comparison of correlation vector methods for ligand-based similarity searching. J. Comput. Aided Mol. Des. 17, 687-698.
Böhm, H.-J. and Schneider, G. (eds.) (2003) Protein-Ligand Interaction – From Molecular Recognition to Drug Design. Wiley-VCH, Weinheim/New York.
Schneider, P. and Schneider, G. (2003) Collection of bioactive reference compounds for focused library design. QSAR Comb. Sci. 22, 713-718.
Schneider, G. and Nettekoven, M. (2003) Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps. J. Comb. Chem. 5, 233-237.

Schneider, G. (2002) Trends in virtual combinatorial library design. Curr. Med. Chem. 9, 2095-2101.
Schneider, G. and So, S.-S. (2001) Adaptive Systems in Drug Design. Landes Bioscience, Georgetown.
Böhm, H.-J. and Schneider, G. (eds.) (2000) Virtual Screening for Bioactive Molecules. Wiley-VCH, Weinheim/New York.