Computational Chemistry

Computational Chemistry and Molecular Modelling to fast track Drug Discovery Programs

Anax Laboratories provides computational chemistry and molecular modeling services from hit identification, hit-to-lead transition, lead optimization or standalone support.

Our computational scientists work in coherence with in-house medical chemists in drug discovery design, using advanced computer simulations and modeling techniques to deliver high-various quality hits and optimized leads.

The Computer Aided Drug Discover CADD team has been a vital part in delivering multiple clinical candidate of various therapeutic areas

  • Methodical Homology modeling
  • Structure based docking and homology modelling
  • QM/MM based conformational analysis and comparisons
  • Binding and interaction mode analysis
  • Implicit binding energy calculation
  • Pharmacophore and shape based virtual screening
  • Fragment based virtual screening and fragment expansion
  • Combinatorial library generation and customized filtration
  • Target based focused library listing
  • Access to comprehensive commercial computational chemistry software (Schrödinger suite, Gaussian, Spartan 18)
  • Multiple GPU workstations with 64-core processors and terminal stations
  • Flexible and adaptive alliance models with fast turnaround times
Approaches we adapt in drug designing
  • Computer-aided drug design (CADD)
  • Fragment-based design (FBDD)
  • Structure Based Design (SBDD)
  • Analogue Based Design (ABDD)
  • Library Designing (LBDD)
  • Cheminformatics based Approaches


Know more about our Computational Chemistry capabilities & how we can support your drug discovery projects, Let’s Talk