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