Pharmacophore Discovery Using the Inductive Logic Programming System PROGOL
TLDR
This paper presents a case study of a machine-aided knowledge discovery process within the general area of drug design, and the Inductive Logic Programming (ILP) system progol is applied to the problem of identifying potential pharmacophores for ACE inhibition.Abstract:
This paper presents a case study of a machine-aided knowledge discovery process within the general area of drug design. Within drug design, the particular problem of pharmacophore discovery is isolated, and the Inductive Logic Programming (ILP) system progol is applied to the problem of identifying potential pharmacophores for ACE inhibition. The case study reported in this paper supports four general lessons for machine learning and knowledge discovery, as well as more specific lessons for pharmacophore discovery, for Inductive Logic Programming, and for ACE inhibition. The general lessons for machine learning and knowledge discovery are as follows.
1. An initial rediscovery step is a useful tool when approaching a new application domain.
2. General machine learning heuristics may fail to match the details of an application domain, but it may be possible to successfully apply a heuristic-based algorithm in spite of the mismatch.
3. A complete search for all plausible hypotheses can provide useful information to a user, although experimentation may be required to choose between competing hypotheses.
4. A declarative knowledge representation facilitates the development and debugging of background knowledge in collaboration with a domain expert, as well as the communication of final results.read more
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References
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Book
Principles of Artificial Intelligence
TL;DR: This classic introduction to artificial intelligence describes fundamental AI ideas that underlie applications such as natural language processing, automatic programming, robotics, machine vision, automatic theorem proving, and intelligent data retrieval.
Journal ArticleDOI
Solving the multiple instance problem with axis-parallel rectangles
TL;DR: Three kinds of algorithms that learn axis-parallel rectangles to solve the multiple instance problem are described and compared, giving 89% correct predictions on a musk odor prediction task.
Journal ArticleDOI
Inverse entailment and PROGOL
TL;DR: Mode-Directed Inverse Entailment (MDIE) is introduced as a generalisation and enhancement of previous approaches for inverting deduction and an implementation of MDIE in the Progol system is described.
Book
Algorithmic Program Debugging
TL;DR: An algorithm that can fix a bug that has been identified, and integrate it with the diagnosis algorithms to form an interactive debugging system that can debug programs that are too complex for the Model Inference System to synthesize.
Journal ArticleDOI
Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
TL;DR: In this paper, it was shown that an aromatic ring with at least one unsubstituted position for auxin activity is necessary and sufficient for growth regulators to form a ring when joined to a plant protein.