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The SARfaris: GPCR, Kinase, ADME

Tuesday, 5 November 2013

Paper: The Functional Therapeutic Chemical Classification System

Here's an Open Access paper from Samuel in the group.

Drug repositioning is the discovery of new indications for compounds that have already been approved and used in a clinical setting. Recently, some computational approaches have been suggested to unveil new opportunities in a systematic fashion, by taking into consideration gene expression signatures or chemical features for instance. We present here a novel method based on knowledge integration using semantic technologies, to capture the functional role of approved chemical compounds.

In order to computationally generate repositioning hypotheses, we used the Web Ontology Language (OWL) to formally define the semantics of over 20,000 terms with axioms to correctly denote various modes of action (MoA). Based on an integration of public data, we have automatically assigned over a thousand of approved drugs into these MoA categories. The resulting new research resource is called the Functional Therapeutic Chemical Classification System (FTC) and was further evaluated against the content of the traditional Anatomical Therapeutic Chemical Classification System (ATC). We illustrate how the new classification can be used to generate drug repurposing hypotheses, using Alzheimers disease as a use-case.

A web application built on the top of the resource is freely available at The source code of the project is available at

%T The Functional Therapeutic Chemical Classification System
%D 2013
%J Bioinformatics
%A S. Croset
%A J.P. Overington
%A D. Rebholz-Schuhmann
%O Open Access

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