The Computational Chemistry capability at Syngene works closely with the medicinal chemists and the discovery project team to support medicinal chemistry projects in hit-generation, hit-lead and lead optimizations. These services are available as a part of integrated drug discovery services as well as a stand-alone service. Some of the key computational chemistry services provided are:
- Structure-based modelling services - homology modelling and docking.
- Ligand-based modelling services - pharmacophore modelling and ligand alignments.
- Scaffold hopping and de novo designs for new novel series.
- Fragment-based designs.
- Druggability analysis, virtual screening and HTS triage.
- Library design: Target based or diversity based.
- Cheminformatics based services to support similarity, diversity and cluster analysis, QSAR and QSPR.
Syngene has significant expertise in developing different chemoinformatic approaches and is well equipped with toolkits such as KNIME, Canvas (Schrodinger), Datawarrior, Stardrop and proprietary chemoinformtaics platform: SARchitect.
Our offerings include:
- Virtual screening (VS)
- Creation of molecular databases required for Virtual Screening
- Calculation of molecular properties / descriptors (physico-chemical)
- Building of QSAR / QSPR models which can guide the drug development process
- Estimation of in silico ADME properties
- Substructure and similarity searches
- Pharmacophore modelling
- HIT triage: analysis of High Throughput Screening (HTS) data analysis, Scaffold prioritization and in silico SAR