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Molecular Informatics
Molecular Modeling
Application of computational techniques has now become imperative in any life-science research. We utilise a range of contemporary approaches for small molecular/macromolecular modeling to provide crucial inputs for your research.

Our molecular modeling services are of prime importance in the field of drug discovery. We offer different computational solutions for NCEs of therapeutic importance. Our modeling tool also normalises difficulties faced in computational chemistry and data processing. We have a target-centric virtual library of chemically diverse compounds which can be employed for identifying novel scaffolds against a target of interest.

Key features:
  • Pharmacophore development
  • QSAR/QSPR model development
  • Molecular dynamics simulation of proteins
  • Target active site mapping
  • De novo drug design
  • Molecular docking
  • Pharmacokinetic modeling

Molecular Docking
The molecular docking service rendered by Evolvus helps clients during hit identification and lead optimisation process. We help establish and understand association between small molecule ligands and their target proteins or nucleic acids. Our docking tool has a friendly GUI and experimentally validated scoring algorithm which helps achieve high correlation between docking score and evaluated binding affinities. The docking tool also provides comprehensively all the features required for 3D-structure optimisation of the raw crystal structure of the target protein. Another prominent feature of this software is its ability to derive statistically validated structure based pharmacophore model.

Key features:
  • Agonism/antagonism prediction
  • Binding pose prediction
  • Calculation of protein partial charge
  • Protein optimisation
  • Missing side-chain/residues incorporation
  • Prediction of binding free energy
  • Parameter normalisation
  • Predicting ligand-protein interaction
  • Calculating interaction energies
  • Structure based pharmacophore generation
  • in silico HTS protocol