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Cheminformatics

Drawing on its legacy of offering best-in-class solutions, Strand has created the Cheminformatics Centre of Excellence (CoE) that aims to provide comprehensive cheminformatics and computational chemistry solutions for a broad variety of research needs.

 

Leveraging its deep understanding of the Cheminformatics and computational chemistry domain, Strand’s Cheminformatics CoE has developed solutions to help you with your R&D requirements. Two such leading solutions are Sarchitect and WebChemistry.


Expertise and focus areas
Protein structure prediction

  • Homology modeling / fold recognition

  • Reliable Free energy based scoring function

  • Molecular dynamics based validation

Protein design / mutation studies

  • Quantum mechanical methods to handle non-standard residues, oxidation, etc.

  • Rigorous molecular dynamics based methods

Structure-based drug design

  • Virtual screening

  • de novo design

  • MMGBSA based optimization

  • QM/MM

Ligand based drug design

  • QSAR

  • pharmacophore modeling

  • scaffold hopping

Target Focused Library design
  • Synthesizable novel compounds screened in silico for ADMET
Antibody/Immunogen design
  • Structure-based approaches to antibody and immunogen design 
  • scaffold-based design
QSAR
  • Custom model building and validation
Lead optimization
  • Multidimensional optimization of activity and ADMET properties
  • guidelines for experimental confirmation
Cheminformatics Infrastructure

  • Assay databases

  • HTS screening systems

  • Chemical registration systems

  • Chemical cartridges & databases

  • Sample management systems

  • Reagent inventory systems

  • Reaction planning and databases

  • Pipeline Pilot/KNIME pipelining protocols

  • Integration with leading third party tools

Case Studies