Home > SERVICES > Molecular modeling

October, 2013 UPDATE:

Screening Compounds

Fragment library

Molecular modeling

arrow_bullet.gif Available computational services:

OTAVA chemistry's computational services can expedite the identification and optimization of new compounds or improve the activity of existing compounds. Computational services include:

  • Preparation of custom target-focused libraries
  • Receptor-based virtual screening and design (molecular docking)
  • Ligand-based activity prediction
  • Compound libraries filtering (drug-likeness prediction, diversity calculation etc.)
  • Molecular dynamics simulation for binding mode study of molecular complexes
  • Target structure comparative modeling
  • Algorithms and software development for molecular modeling tasks

    For more information, please contact us