Chemoinformatics Research
Research Activity


Research Interests:


The main field of the application of his research is drug discovery, property design and prediction. He has developed several computational methods to support the different phases in the drug discovery process, from hit finding through lead optimization. The main field of the application of his research is drug discovery, property design and prediction by merging molecular modelling techniques and QSAR methods into 3D-QSAR models. The same strategies can also be used in virtual screening, ADME prediction and profile and prediction of human drug metabolism, where selection or priorisation of candidates is required from large collections of compounds to minimize drug failures. His research mainly focuses on the development of tools that are able to derive high quality molecular descriptors and to efficiently manage huge amounts of available data in order to link Structure-Based Drug Design, Cheminformatics and Bioinformatics.


  • Chemoinformatics
  • Bioinformatics
  • Prediction of Polymers Properties
  • Computer Aided Molecular Design (CAMD)
  • Computer Aided Materials Design (CAMD)
  • Molecular Modeling
  • Quantitative Structure Activity Relationships (QSAR)
  • Quantitative Structure Property Relationships (QSPR)
  • Drug Discovery
  • Lead Identification – Optimization
  • Virtual Screening
  • Synthesis of Organic Compounds
  • GR: χημειοπληροφορική
  • GR: βιοπληροφορική

Editorial Board

Journal of Chemistry


Reviewer in International Scientific Journals

  • Journal of Chemical Informatics & Modeling
  • Macromolecular theory and simulations
  • Journal of Molecular Graphics and Modeling
  • Chemometrics and Intelligent Laboratory Systems
  • European Journal of Medicinal Chemistry
  • Molecular Diversity 
  • Chromatographia 
  • Molecules 
  • Molecular Simulation / Journal of Experimental Nanoscience
  • Expert Opinion On Drug Discovery
  • Arkivoc Editorial Board of Referees
  • Journal of Solution Chemistry 
  • SAR and QSAR in Environmental Research
  • Chemical Physics Letters
  • Journal of Computational Chemistry
  • Journal of Molecular Structure
  • Analytica Chimica Acta
  • Interdisciplinary Sciences: Computational Life Sciences
  • Bioorganic & Medicinal Chemistry Letters
  • Structural Chemistry
  • Chemosphere
  • Letters in Drug Design &  Discovery
  • BMC Bioinformatics
  • Colloid and Polymer Science
  • Toxicology Research
  • Current Drug Safety
  • Current Topics in Medicinal Chemistry
  • Journal of the Serbian Chemical Society



Reviewer in International Competitive Grants

  • Chilean Research Fund Council (FONDECYT)


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