Computational Chemistry Services

In silico Screening and Molecular Modeling Services

Computational techniques to calculate physicochemical properties of molecules and design-focused chemical libraries have become indispensable instruments for modern drug discovery projects. Being in the mainstream of the computer-aided approach to drug design, Life Chemicals applies fast and accurate industry-leading software tools and calculation methods that have proven their efficacy in various tasks.

Our chemoinformatics team offers a comprehensive spectrum of computational services, taking best advantage of its wide-ranging experience and successfully completed projects. These services can be contracted under various conditions, including confidentiality terms.


List of Available Computational Services

  • Computer-aided rational design of small organic molecules against any biological target
  • Drug-likeness and lead-likeness prediction
  • Diversity calculations, compound clustering, 2D/3D similarity, and substructure search
  • Compound filtering by any physicochemical properties, molecular descriptors, or chemical groups (toxic, reactive, custom specified groups, PAINS, etc.)
  • Scaffold hopping and fragment linking
  • ADMET properties prediction
  • Design of custom targeted and focused libraries
  • Receptor-based virtual screening (molecular docking)
  • Ligand-based virtual screening (shape similarity search, pharmacophore search)
  • Molecular dynamics simulation of macromolecules, including their complexes with natural or synthetic ligands
  • Protein structure modeling, de novo or by homology


The industry-leading software we utilize to generate custom insights for each computational project includes the following:

Molecular modeling, docking, virtual screening, hit-to-lead:

  • Schrödinger suite
  • CCDC Gold


  • DataWarrior
  • Canvas
  • ChemAxon Instant Jchem

Structure analysis, homology modeling:

  • Swiss-Model or I-TASSER or QUARK
  • Modeller
  • Prime (Schrödinger)
  • PyMol
  • Clustal
  • MEGA

Molecular dynamics, geometry optimization:

  • NOC


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