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 https://www.ebi.ac.uk/chembl/ftc. The source code
of the project is available at https://github.com/loopasam/ftc. 

%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