Visually Guiding and Controlling the search while Mining Chemical Structures

• Author(s): Max Pereira ; Vítor Santos Costa ; Rui Camacho ; Nuno A. Fonseca
• Date: 2009
• Persistent ID: http://hdl.handle.net/10216/67148
• Origin: Repositório Aberto da Universidade do Porto
• Subject(s): Ciências da Saúde; Ciências farmacológicas, Ciências Físicas; Ciência de computadores
• Document Type: Conference Object
• Language: English

Description

In this paper we present the work in progress on LogCHEM, an ILP based tool for discriminative interactive mining of chemical frag- ments. In particular, we describe the integration with a molecule visual- isation 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.