Visually Guiding and Controlling the Search While Mining Chemical Structures

Authors:
Max Pereira;Vítor Santos Costa;Rui Camacho;Nuno A. Fonseca
Affiliations:
LIAAD-INESC Porto LA & FEUP, Universidade do Porto, Porto, Portugal 4200-465;CRACS-INESC Porto LA, Universidade do Porto, Porto, Portugal 4169-007;LIAAD-INESC Porto LA & FEUP, Universidade do Porto, Porto, Portugal 4200-465;Instituto de Biologia Molecular e Celular (IBMC), Universidade do Porto, Porto, Portugal 4150-180 and CRACS-INESC Porto LA, Universidade do Porto, Porto, Portugal 4169-007
Venue:
IWANN '09 Proceedings of the 10th International Work-Conference on Artificial Neural Networks: Part II: Distributed Computing, Artificial Intelligence, Bioinformatics, Soft Computing, and Ambient Assisted Living
Year:
2009

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Abstract

In this paper we present the work in progress on LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. In particular, we describe the integration with a molecule visualisation software that allows the chemist to graphically control the search for interesting patterns in chemical fragments. Furthermore, we show how structured information, such as rings, functional groups like carboxyl, amine, methyl, ester, etc are integrated and exploited in LogCHEM.