Main Research Topics

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  • Novel molecular descriptors (indices) for chem-bio-med-informatics investigations.
  • 2D to 3D conversion, pattern recognition analysis and clustering of large compound libraries.
  • Molecular visualization & 2/3D database searching.
  • Substructure search systems
  • Selection/identification and de novo design of new lead compounds.
  • Rational (computer-aided) drug/vaccines and material design.
  • Computational (virtual and in silico) screening and drug repositioning.
  • Integrating wet-lab and in silico discovery techniques.
  • e-science, data integration and high-performance computing
  • Structure and ligand-based screening.
  • Physchem prediction methods
  • Early pharmacokinetics (ADME) and toxicity prediction.
  • Chemometric and QSAR/QSPR studies.
  • Characterization of molecular similarity.
  • Generation of pharmacophore models (pharmacophore modeling) for the design of new bio-active compounds.
  • Lead optimization and scaffold hopping.