Expert computer-aided design technology and services to accelerate your lifescience research

Drug design represents a highly challenging task that to be successfully achieved requires the application of a diverse range of R&D skills in a coordinated manner.  Affinity's contribution is through the development and delivery of the best services and technologies in computer-aided drug discovery (CADD).

In drug discovery there is no substitute for experience. Affinty provide deep and broad expertise derived from participation in research projects across multiple therapeutic areas and target classes with both major Pharma and Biotech.  

Affinity is also a pioneer in the development and application of new, proprietary and highly effective drug design technologies.  

  • The industry’s most rigorous and powerful virtual screening capability, built from the Scopius database of 110 million avai
    lable and easily-synthesized compounds, stored with 3D models, multiple conformations and an array of calculated shape and electronic properties.
  • Lead identification capabilities that discover novel scaffolds from target- or ligand-based searches.  Convenient delivery of screening compounds for testing can be provided through our partner network.
  • Powerful lead optimization approaches which efficiently refine the best candidate sets from which to build your libraries.

  • Chemgenomics technology for the elucidation of molecular mode of action and side-effect prediction.

Affinity delivers support of single projects, your project portfolio, and/or access to the Affinity technology to build proprietary cheminformatics databases for exploitation by your internal experts. 


"Computer-Aided Drug Design"
Biology and Pathology of the Malaria Parasite, 13-15 May, Heidelberg

"Computer-Aided Drug Design - What it can and cannot do to help find new drugs"
Antimocrobial Drug Discovery Conference, 10-12 June, Madrid

"Cloud Computing for Molecular Modelling - an Emerging Technology?"
Drug Design 2013, 4-7 September, Oxford


Ebejer JP, Fulle S, Morris GM, Finn PW. (2013). The emerging role of cloud computing in molecular modelling.  J Mol Graph Model. 44:177-187.

Cores-Cabrera A, Morris GM, Finn PW, Morreale A, Gago F (2013). Comparison of ultra-fast 2D and 3D ligand and target descriptors for side-effect prediction and network analysis in polypharmacology.   British Journal of Pharmacology 170, 557–567.

Finn PW and Morris GM (2013). "Shape-based similarity searching in chemical databases." Wiley Interdisciplinary Reviews: Computational Molecular Science, 3(3): 226–241.

Fulle S, Withers-Martinez C, Blackman MJ, Morris GM, Finn PW (2013). "Molecular determinants of binding to the Plasmodium subtilisin-like protease 1." J Chem Inf Model. doi:10.1021/ci300581z.

Bryant DH, Moll M, Finn PW, Kavraki LE (2013). "Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome." PLoS Comput Biol 9(6): e1003087. doi:10.1371/journal.pcbi.1003087