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).