RESEARCH
Molecular modeling of compounds with biological activity
Objectives
- Identify new leads that could undergo optimization
- Identify chemical probes
- Optimize the biological activity of new leads
Methods
- Docking
- Virtual screening
- Pharmacophore modeling
- Representative therapeutic targets
- Epigenetic targets; DNA methyltransferase
- HIV reverse transcriptase
Structure-activity relationship and multiple structure-activity relationship (SAR, SmAR)
Objectives
- Optimize the biological activity of active compounds
- Develop new methods to visualize and quantitatively analize SAR
- SAR analyses of databases
- Systematically identify activity cliffs
Methods
- Activity landscape modeling
- Cheminformatics
- QSAR
Computational Chemogenomics and drug repositioning
Objectives
- Identify active compounds in molecular databases
- Find targets for active compounds
- Propose known drugs and compounds to treat new therapeutic indications
Methods
- Virtual screening
- Target fishing
- Cheminformatics
- Molecular similarity
Cheminformatic analysis of the chemical space
Objectives
- Obtain the profile of molecular databases
- Physicochemical properties
- Structural diversity
- Distribution in the chemical space
Databases analyzed
- Natural products (public databases)
- Approved drugs and synthetic compounds
Methods
- Chemical space visualization
- Cheminformatics
- Data mining
- Molecular similarity
