Interactive Discriminative Mining of Chemical Fragments

• Type: Article in International Conference Proceedings Book
• Date: 2011

Authors

Fonseca, NA (Author) FCUP; Pereira, M (Author) Other; Santos Costa, V (Author) FCUP; Camacho, R (Author) FEUP

Conference proceedings International

Title: INDUCTIVE LOGIC PROGRAMMING, ILP 2010

Pages: 59-66

20th International Conference on Inductive Logic Programming (ILP)

Florence, ITALY, JUN 27-30, 2010

Indexing

ISI Web of Knowledge - 2 Citations

Scopus - 1 Citation

Other information

Authenticus ID: P-007-YSB

DOI: 10.1007/978-3-642-21295-6_10

Abstract (EN): Structural activity prediction is one of the most important tasks in chemoinformatics. The goal is to predict a property of interest given structural data on a set of small compounds or drugs. Ideally, systems that address this task should not just be accurate, but they should also be able to identify an interpretable discriminative structure which describes the most discriminant structural elements with respect to some target. The application of ILP in an interactive software for discriminative mining of chemical fragments is presented in this paper. In particular, it is described the coupling of an ILP system with a molecular visualisation software that allows a chemist to graphically control the search for interesting patterns in chemical fragments. Furthermore, we show how structural information, such as rings, functional groups such as carboxyls, amines, methyls, and esters, are integrated and exploited in the search.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8