Please use this identifier to cite or link to this item:
https://hdl.handle.net/10216/67162
Author(s): | Vítor Santos Costa Nuno A. Fonseca Rui Camacho |
Title: | LogCHEM: interactive discriminative mining of chemical structure |
Issue Date: | 2008 |
Abstract: | One of the most well known successes of Inductive Logic Programming (ILP) is on Structure-Activity Relationship (SAR) problems. In such problems, ILP has proved several times to be capable of constructing expert comprehensible models that hell) to explain the activity of chemical compounds based on their structure and properties. However, despite its successes on SAR problems, ILP has severe scalability problems that prevent its application oil larger datasets. In this paper we present LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. LogCHEM tackles ILP's scalability issues in the context of SAR applications. We show that LogCHEM benefits from the flexibility of ILP both by its ability to quickly extend the original mining model, and by its ability, to interface with external tools. Furthermore, We demonstrate that LogCHEM can be used to mine effectively large chemoinformatics datasets, namely, several datasets from EPA's DSSTox database and on a dataset based on the DTP AIDS anti-viral screen. |
Subject: | Engenharia do conhecimento, Tecnologia farmacêutica, Matemática Knowledge engineering, Pharmaceutical technology, Mathematics |
Scientific areas: | Ciências exactas e naturais::Matemática Natural sciences::Mathematics |
URI: | https://repositorio-aberto.up.pt/handle/10216/67162 |
Source: | 2008 IEEE INTERNATIONAL CONFERENCE ON BIOINFORMATICS AND BIOMEDICINE, PROCEEDINGS |
Document Type: | Artigo em Livro de Atas de Conferência Internacional |
Rights: | openAccess |
License: | https://creativecommons.org/licenses/by-nc/4.0/ |
Appears in Collections: | FCUP - Artigo em Livro de Atas de Conferência Internacional FEUP - Artigo em Livro de Atas de Conferência Internacional |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
70445.pdf | LogCHEM: Interactive Discriminative Mining of Chemical Structure | 226.38 kB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License