Computational Chemistry

Effective drug candidates by design

Expertise in computational chemistry can significantly improve the efficiency of drug discovery, especially when it is well integrated with a dynamic medicinal chemistry team, as at Domainex. The ongoing development of theoretical models, based on the most up-to-date results, ensures that scientists have the best opportunity of designing relevant novel chemical entities. Domainex offers expertise in a range of computational chemistry solutions including:

Computer modelling of target and inhibitor  

Hit finding through our proven LeadBuilder approach

This includes the virtual screening of our Lead-like (NICE) database using a combination of pharmacophore-based and structure-based techniques (such as docking). See 'LeadBuilder' for more information.

Scaffold hopping

Through techniques such as de novo design and similarity searching, we are able to identify patent-busting scaffolds and compounds. 

Ligand-Based Drug Design 

Using the existing knowledge of known active compounds, we can generate information-rich models containing pharmacophore features that are common to many of the known ligands. These models can then be used in Virtual Screening to search a database of compounds.

Structure-based drug design (SBDD)

By visualizing and analyzing models based on structural data, we are able to assist scientists in the rational design and development of novel molecules that bind to the biological target of interest.

Domainex is able to establish useful homology models for drug targets where there is no existing crystal structure information available, or to complete structural studies in order to resolve novel structures.


For more information on our computational chemistry services please contact us.