Application of Inductive Logic Programming to Structure-Based Drug Design

David Pierre Louis Enot, Ross Donald King

Research output: Chapter in Book/Report/Conference proceedingConference Proceeding (Non-Journal item)

5 Citations (SciVal)

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 Phosphorylase 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: PKDD 2003
Subtitle of host publication7th European Conference on Principles and Practice of Knowledge Discovery in Databases, Cavtat-Dubrovnik, Croatia, September 22-26, 2003. Proceedings
PublisherSpringer Nature
Pages156-167
Number of pages12
ISBN (Electronic)978-3-540-39804-2
ISBN (Print)978-3-540-20085-7
DOIs
Publication statusPublished - 2003
Event7th European Conference on Principles and Practice of Knowledge Discovery in Databases - Cavtat-Dubrovnik, Croatia
Duration: 22 Sept 200326 Sept 2003

Publication series

NameLecture Notes in Computer Science
PublisherSpringer
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference7th European Conference on Principles and Practice of Knowledge Discovery in Databases
Country/TerritoryCroatia
CityCavtat-Dubrovnik
Period22 Sept 200326 Sept 2003

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