Picture of a protein with a docked molecule

Research

 

Research Associations


 

CMBI - Center for Molecular Biosciences Innsbruck
  The CMBI is an integrative and multidisciplinary research and graduate teaching institution, whose
  mission it is to advance knowledge on the structure, function, and interaction of biological macro-
  molecules, and of simple compounds, relevant for cellular growth, metabolism, and development.
  Currently, the CMBI comprises 16 research groups from the Faculties of Biology, of Chemistry and
  Pharmacy, and of Mathematics, Informatics and Physics.

 

Main Research Topics



▪ Pharmacophore-based activity profiling

▪ Database mining for lead structure search

▪ Generation of pharmacophore models for the design of new bio-active compounds

▪ Use of 3D-QSAR for molecular diversity/similarity calculation

▪ Homology modeling and docking


Core Projects


 

Drugs from Nature Targeting Inflammation (DNTI)
  The aim of the project, funded by the Austrian Science Foundation (FWF), is the identification and
  characterisation (chemical and biological/pharmacological) of compounds capable to combat or
  prevent inflammatory processes specifically in the cardiovascular system.

Application of pharmacophore-based searches for the prediction of environmental chemicals toxicity
  Habilitation project

IAP-antagonists from natural resources
  The aim of the project in cooperation with Oncotyrol is the identification of natural compounds with
  inhibiting activity on the protein XIAP.

Discovery and analysis of new redox-based inhibitors for cyclooxygenase and lipoxygenase
 
Scientific-technical cooperation project

 

 Video (German)



 

Equipment


 

Software Used

i:lib diverse and Ligand Scout (available from Inte:Ligand)

Discovery Studio (available from Accelrys)

▪ MOE (available from the Chemical Computing Group)

▪ OpenEye Software Tools (available from OpenEye Scientific Software)

▪ GOLD (available from the Cambridge Crystallographic Data Centre)

Schrödinger Software package

 

Hardware Used

▪ Linux PC Cluster (25 Nodes)

▪ Supercomputer infrastructure of the University of Innsbruck (LEO I and LEO II)


Software Development


 

ilib diverse, a software tool for rapid generation of intelligent virtual combinatorial libraries

LigandScout, a tool for automated interpretation of ligand-protein interaction and pharmacophore generation