Lead Development

Laboratory of Computer Modeling

Published date: 
Jan 30, 2015
Research Services: 
  • Virtual high-throughput screening using structure-based (molecular docking) and ligand-based (QSAR, pharmacophore modeling) approaches;
  • Identification and analysis of binding sites;
  • Structure-activity relationship (SAR) analysis;
  • Computational studies of drug-receptor interactions;
  • Hit identification and optimization;
  • Hit to lead optimization;
  • In silico ADME predictions;
  • Molecular dynamics of proteins, nucleic acids, extra large heterogeneous systems;
  • Design of target-focused compound libraries with high affinity to the molecular targets (our compound collection contains about 200,000 organic compounds which are immediately available for screening).