Computational chemistry support

CBCS provides valuable support in Computational Chemistry, enabling researchers to leverage computational tools and techniques to advance their drug discovery projects. With a focus on accelerating the identification and subsequent optimization of potential hits, CBCS offers expertise in both ligand- and structure-based virtual screening. This is a computational approach to identify potential hit candidates, and analogues or derivatives of hit compounds that may exhibit enhanced activity or pharmacological properties, in order to prioritize compounds for further experimental evaluation.

Ligand-based virtual screening

In case of no structural information on the target, identification of analogues or derivatives of hit compounds in large databases can be performed by similarity searches. Subsequent construction of quantitative structure-activity relationship (QSAR) models can be used for the selection of new compounds with predicted biological activity.

Structure-based virtual screening

In the case of a known target structure, molecular docking can be employed to identify potential hit compounds that exhibit favourable interactions with the target. MD simulations can be applied for a more detailed investigation of the dynamics of protein-ligand complexes.

Learn more about the services offered through collaboration with the CBCS or contact us directly to discuss your research needs.