Application of Inductive Logic Programming to Structure-Based Drug Design

David P. Enot, Ross D. King

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Abstract

    Developments in physical and biological technology have resulted in a rapid rise in the amount of data available on the 3D structure of protein-ligand complexes. The extraction of knowledge from this data is central to the design of new drugs. We extended the application of Inductive Logic Programming (ILP) in drug design to deal with such structure-based drug design (SBDD) problems. We first expanded the ILP pharmacophore representation to deal with protein active sites. Applying a combination of the ILP algorithm Aleph, and linear regression, we then formed quantitative models that can be interpretated chemically. We applied this approach to two test cases: Glycogen Phosphory-lase inhibitors, and HIV protease inhibitors. In both cases we observed a significant (P <0.05) improvement over both standard approaches, and use of only the ligand. We demonstrate that the theories produced are consistent with the existing chemical literature.
    Original languageEnglish
    Title of host publicationKnowledge Discovery in Databases
    EditorsN Lavrač , D Gamberger, L Todorovski, H Blockeel
    PublisherSpringer Nature
    Pages156-167
    Number of pages11
    Volume2838
    ISBN (Electronic)978-3-540-39804-2
    DOIs
    Publication statusPublished - 2003

    Publication series

    NameLecture Notes in Computer Science
    Volume2838

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