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Chemoinformatics in drug development

It would be unimaginable to prosecute a drug discovery program without applying appropriate chemoinformatics analyses. In recent years a focus on target affinity and activity has been complemented by techniques to address physico-chemical properties such as lipophilicity and solubility, biological properties such as absorption, distribution, metabolism, elimination and toxicity. As such, a rounded package of studies can be performed to help in the generation and selection of molecules as clinical development candidates. Medicinal chemists are often well-served by their computational chemistry colleagues. Not so the development chemist.

Having successfully produced a clinical candidate the attention of chemoinformaticians in the pharmaceutical industry usually turns to the next molecule and scant regard is given to the contributions that can be made as a candidate molecule progresses towards becoming part of a drug substance.

This presentation will highlight the opportunities for the application of chemoinformatics techniques to the area of pharmaceutical materials science, a critical and complex phase in the creation of a drug.

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Correspondence to Colin R Groom.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Groom, C.R. Chemoinformatics in drug development. J Cheminform 4 (Suppl 1), O5 (2012).

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