Title

FGO: A novel ontology for identification of ligand functional group

Authors

Pritish Kumar Varadwaj¹ and Tapobrata Lahiri^1,*

Affiliation

¹Indian Institute of Information Technology, Allahabad, India - 211012

Email

tlahiri@iiita.ac.in; * Corresponding author

Article Type

Hypothesis

Date

received July 17, 2007; revised November 03, 2007; accepted November 06, 2007; published online December 05, 2007

Abstract

Small molecules play crucial role in the modulation of biological functions by interacting with specific macromolecules. Hence small molecule interactions are captured by a variety of experimental methods to estimate and propose correlations between molecular structures to their biological activities. The tremendous expanse in publicly available small molecules is also driving new efforts to better understand interactions involving small molecules particularly in area of drug docking and pharmacogenomics. We have studied and designed a functional group identification system with the associated ontology for it. The functional group identification system can detect the functional group components from given ligand structure with specific coordinate information. Functional group ontology (FGO) proposed by us is a structured classification of chemical functional group which acts as an important source of prior knowledge that may be automatically integrated to support identification, categorization and predictive data analysis tasks. We have used a new annotation method which can be used to construct the original structure from given ontological expression using exact coordinate information. Here, we also discuss about ontology-driven similarity measure of functional groups and uses of such novel ontology for pharmacophore searching and de-novo ligand designing.

Keywords

functional group; ontology; knowledgebase; semantic similarity; data mining; database; pharmacophore

Citation

Varadwaj & Lahiri, Bioinformation 2(3): 113-118 (2007)

Edited by

R. Sowdhamini

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.