Computational Chemistry

In silico Screening and Molecular Modeling Services

Computational techniques to design focused chemical libraries and predict their useful properties have become indispensable instruments for modern chemical synthesis and drug discovery projects. Being in the mainstream of this approach, Life Chemicals has applied fast and accurate industry-leading software tools and calculation methods that have proven their efficacy in multiple tests and investigations.

Offering various computational services, Life Chemicals confidently relies on its fruitful experience and successfully completed projects. These services can be contracted under confidentiality terms as well as other specific conditions agreed with the customer.

List of Available Computational Services
  • Computer-aided rational design of small organic molecules against any biological target
  • Drug-likeness and leadlikeness prediction
  • Diversity calculations, 2D/3D similarity and substructure search
  • Compound filtering by any physicochemical properties, molecular descriptors or chemical groups (toxic, reactive, custom specified groups, PAINS, etc.)
  • Compound clustering
  • 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 (QSAR, shape similarity, pharmacophore search)
  • Molecular dynamics simulation of macromolecules, including their complexes with natural or synthetic ligands
  • Protein structure modeling, de novo or by homology

Software

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

Molecular modeling, docking, virtual screening:

  • Schrödinger suite Cheminformatics:
  • DataWarrior
  • Canvas Scaffold hopping:
  • Core Hopping (Schrödinger) Homology modeling
  • Swiss-Model
  • Modeller
  • Prime (Schrödinger)
  • BLAST Molecular dynamics, geometry optimization
  • GROMACS