- 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.
