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Computational Chemistry

Computational Chemistry

Accelerating drug discovery through advanced modeling techniques and data analysis approaches

Syngene provides computational chemistry services either as part of integrated drug discovery services or on a standalone basis. Our computational scientists collaborate closely with in-house medical chemists in drug discovery design, using advanced computer simulations and modeling techniques to deliver high-quality hits and optimized leads.


The Computational Chemistry team is proficient with a wide range of sophisticated methodologies for molecular modeling, novel compound design, computational analysis, and library design. These include:

  • Homology modelling and docking
  • Pharmacophore modelling and ligand alignments
  • Scaffold hopping and de novo design
  • Fragment-based designs
  • Druggability analysis, virtual screening, and high throughput screening (HTS) triage
  • Target-based or diversity-based library design
  • Cheminformatics based services to support similarity, diversity, and cluster analysis


The Computational Chemistry team has significant expertise with using advanced machine learning and analytical tools in developing different cheminformatic approaches. Apart from our proprietary platform SARchitect, the department is well equipped with toolkits such as KNIME, Canvas (Schrodinger), Datawarrior, and Stardrop.

Our customized offerings to guide the drug development process include:

  • Calculating molecular properties and physico-chemical descriptors
  • Modeling quantitative structure–activity relationships (QSAR) or quantitative structure–property relationships (QSPR)
  • Estimating ADME properties in silico
  • Carrying out substructure and similarity searches
  • Performing hit triage with HTS data analysis, scaffold prioritization, and in silico SAR

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