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The Computational Chemistry capability develops and applies advanced computational chemistry and cheminformatics techniques and approaches in drug discovery research.

Complementary to existing computational chemistry functions within individual research areas, the Computational Chemistry activities are focused on

• exploiting structure-based design and virtual screening to enhance lead generation
• enhancing the screening quality of the compound collection by large scale library profiling and analysis
• the development of in silico approaches to predict of the metabolic fate of drugs in the body

The capability has key skills and expertise in a range of computational chemistry functions, and operates some large computing platforms for computational chemistry applications.

The Computational Chemistry capability is based in Mölndal, Sweden and Alderley Park, UK.