Global mapping of pharmacological space

Gaia V. Paolini, Richard H. B. Shapland, Willem P. van Hoorn, Jonathan S. Mason, Andrew L. Hopkins

    Research output: Contribution to journalArticlepeer-review

    704 Citations (Scopus)


    We present the global mapping of pharmacological space by the integration of several vast sources of medicinal chemistry structure-activity relationships (SAR) data. Our comprehensive mapping of pharmacological space enables us to identify confidently the human targets for which chemical tools and drugs have been discovered to date. The integration of SAR data from diverse sources by unique canonical chemical structure, protein sequence and disease indication enables the construction of a ligand-target matrix to explore the global relationships between chemical structure and biological targets. Using the data matrix, we are able to catalog the links between proteins in chemical space as a polypharmacology interaction network. We demonstrate that probabilistic models can be used to predict pharmacology from a large knowledge base. The relationships between proteins, chemical structures and drug-like properties provide a framework for developing a probabilistic approach to drug discovery that can be exploited to increase research productivity.
    Original languageEnglish
    Pages (from-to)805-815
    Number of pages11
    JournalNature Biotechnology
    Issue number7
    Publication statusPublished - 2006


    • Global mapping
    • Pharmacology


    Dive into the research topics of 'Global mapping of pharmacological space'. Together they form a unique fingerprint.

    Cite this