Computational chemistry & AI Services

Immunocure is a drug discovery CRO provides computational chemistry and AI / ML / DL services starting from Hit identification to Lead optimization.

Immunocure is committed to providing the highest level of trust while safeguarding confidentiality in all the work we do with our clients.

Immunocure CRO will do drug design, drug discovery and drug development services and come up with IND using less number of compounds (avoiding many molecules synthesis) with high success rate by exclusively using AI (Artificial Intelligence) / ML (Machine Learning) / DL (Deep learning) and CADD (Computer Aided Drug Design) / computational chemistry.

Immunocure has in-house AI tools, computational protocols, a large pool of compound databases with state-of-art infrastructure to achieve the client’s goal. Thus we reduce the cost and time of discovery of drug candidates for any given novel drug targets.

Molecular dynamics - Drug Discovery - Computational Chemistry Service tools
Molecular dynamics – Drug Discovery – Computational Chemistry Service tools

We exclusively provide the following services either individually or end-to-end.

Computational Chemistry & AI Services

Drug Discovery Services

Target validation

  • Druggability prediction (AI)
  • Off-target prediction (Computational Chemistry & AI)

Hit identification

  • Virtual screening of novel compounds (Computational Chemistry & AI)
  • Fragment based ligand design (Computational Chemistry & AI)


  • Enumeration (Computational Chemistry & AI)
  • Structure based drug design (Computational Chemistry)
  • Selectivity (Computational Chemistry & AI)
  • Free Energy Calculations (FEP) (Computational Chemistry)
  • Permeability & stability studies (AI)

Lead optimization

  • Enumeration(Computational Chemistry & AI)
  • Structure based studies (Computational Chemistry)
  • ADME filtering (AI)
  • Toxicity studies (AI)
  • Free Energy Calculations (FEP) (Computational Chemistry)
  • pre-formulation development (Computational Chemistry & AI)
  • Pharmacovigilance (AI)

Custom AI Model generation for client needs

  • Data curation
  • Data preparation
  • AI model generation
  • Integration with other tools

Agrochemical discovery

  • Virtual screening of new agrochemicals (Computational Chemistry & AI)
  • Preliminary toxicology prediction (AI)
  • Environmental testing (AI)
  • Formulation development (Computational Chemistry & ML)
Ligand Protein Binding - Computational Drug Discovery
Ligand Protein Binding – Computational Drug Discovery