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

 

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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

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Methoden und Geräte

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

 

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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.


 

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Mitarbeiter:

  • Dipl.-Bioinformatikerin Swetlana Derksen (Allosterische Modulation von GPCR)
  • Dipl.-Bioinf. Yusuf Tanrikulu (Pharmakophormodellierung)
  • Dipl.-Biol. Lutz Franke (5-Lipoxygenase-Projekt)
  • Dipl.-Biol. Uli Fechner (De novo Design)

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ZAFES-Ansprechpartner:

 

 

 

INSTITUTE UND MEDIZINISCHE ZENTREN

 
 

RHEUMATOLOGIE

 
 

GASTROENTEROLOGIE - HEPATOLOGIE

 
 

PÄDIATRISCHE HÄMATOL., ONKOL. & HÄMOSTASEOLOGIE

 
 

NEURORADIOLOGIE

 
 

KLIN. PHARMAKOLOGIE

 
 

ALLG. PHARMAKOLOGIE &
TOXIKOLOGIE

 
 

IMMUNPHARMAKOLOGIE

 
 

PHARMAKOLOGISCHES
INSTITUT FÜR NATURWISSENSCHAFTLER

 
 

PHARMAZEUTISCHE TECHNOLOGIE

 
 

PHARMAZEUTISCHE
CHEMIE

 
 

PHARMAZEUTISCHE
BIOLOGIE

 
 

GEORG SPEYER HAUS

 

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ORGANISCHE CHEMIE &
CHEMISCHE BIOLOGIE

 

PROF. ENGELS
PROF. GÖBEL
PROF. SCHNEIDER

 
 
 

NEUROLOGIE

 
 

GYNÄKOLOGIE & GEBURTSHILFE

 
 

ANÄSTHESIOLOGIE, INTENSIVMEDIZIN UND SCHMERZTHERAPIE

 
 

DERMATOLOGIE UND VENEROLOGIE

 
 

KARDIOVASKULÄRE PHYSIOLOGIE

 
 

PÄDIATRISCHE PNEUMOLOGIE, ALLERGOLOGIE UND MUKOVISZIDOSE

 
 

MEDIZINISCHE VIROLOGIE

 
 

ÖKOLOGIE, EVOLUTION UND DIVERSITÄT, ABTEILUNG AQUAT. ÖKOTOXIKOLOGIE

 
 

MUND-, KIEFER- UND PLASTISCHE GESICHTSCHIRURGIE

 
 

ALLGEMEIN- UND GEFÄßCHERURGIE

 
 

KLINISCHE NEUROANATOMIE

 
 

ALLGEIMENE PÄDIATRIE

 
 

HÄMATOLOGIE, ONKOLOGIE

 
 

DIAGNOSTISCHE UND INTERVENTIONELLE RADIOLOGIE

 
 

BIOCHEMIE

 
 

ALLGEMEINMEDIZIN

 
 

MPI FÜR HIRNFORSCHUNG