nova-data-solutions-capabilities in computational chemistry, ligand-, structure-based drug discovery, cheminformatics, bioinformatics, docking, pharmacophores, virtual screening, fragments, KNIME

Cheminformatics at NovaData

NovaData utilises a suite of state-of-the-art cheminformatics toolkits to turn chemical data into a valuable asset.

At NovaData we have extensive expertise in data informatics and predictive modelling. With a specialised suite of tools and bespoke cheminformatics methods we aim to work closely with you to understand your biological data to support hypothesis-driven molecular design. Our support is offered to address challenges in molecular design throughout the discovery process, including:

- Druggability and ligandability assessment
- Preparation of chemical databases
- Molecular physciochemical property calculation
- Multi-parameter optimization
- Scaffold hopping
- 2D & 3D QSAR modelling
- Protein-ligand interaction fingerprint analysis
- in silico ADMET prediction



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