Pharmacophore Discovery Using the Inductive Logic Programming System PROGOL

This paper is a case study of a machine aided knowledge discovery process within the general area of drug design. More speci cally, the paper describes a sequence of experiments in which an InductiveLogic Programming(ILP) systemis usedfor pharmacophore discovery. Within drug design, a pharmacophore is a description of the substructure of a ligand (a small molecule) which is responsible for medicinal activity. This medicinal activity is produced by interaction between the ligand and a binding site on a target protein. ILP was chosen by the domain expert ( rst author) at P zer since active molecules are most naturally described, in relational terms, as requiringa substructure(pharmacophore)with various 3-D relationswhich hold amongthe atoms involved. The results described in this paper build on previous investigations into prediction of mutagenicity using ILP with a 2-D (bond connectivity only) representation of molecules. The case study supports general lessons for knowledge discovery, ...

• Type: Journal
• Year: 1998
• Where: ML
• Authors: Paul W. Finn, Stephen Muggleton, David Page, Ashwin Srinivasan
• Keywords: Case Study, Drug Design, Knowledge Discovery, Machine Learning, ML 1998