Themes of Research

Current research themes

• Computer-aided design of new compounds;
  
  
• Fragment descriptors in data analysis, structure-property modeling and preparation of combinatorial libraries;
  
  
• Development of software tools for "in silico" design and data analysis;
  
  
• Similarity search for compounds and chemical reactions;
  
  
• Management systems for chemical databases. Database development on solvent extraction of metals;
  
  
• Propertie assessment (aqueous solubility, liquid/liquid partition coefficient, biological activities, etc);
  
  
• Early ADMETox prediction.