GEOMETRICAL CONSTRAINTS FOR LIGAND POSITIONING

Virginio Cantoni, Alessandro Gaggia, Riccardo Gatti, Luca Lombardi

Abstract

The purpose of the activity here described is the morphological and subsequently the geometrical and topological analysis of the active sites in protein surfaces for protein-ligand docking. The approach follows a sequence of three steps: i) the solvent-excluded-surface is analyzed and segmented in a number of pockets and tunnels; ii) the candidate binding sites are detected through a structural matching of pockets and ligand, both represented through a suitable Extended Gaussian Image modality; iii) the loci of compatible positions of the ligand is identified through mathematical morphology. This representation of ligand and candidate binding pockets, the comparison of the morphological similarity and the identification of potential ligand docking are the novelties of this proposal.

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Paper Citation


in Harvard Style

Cantoni V., Gaggia A., Gatti R. and Lombardi L. (2011). GEOMETRICAL CONSTRAINTS FOR LIGAND POSITIONING . In Proceedings of the International Conference on Bioinformatics Models, Methods and Algorithms - Volume 1: BIOINFORMATICS, (BIOSTEC 2011) ISBN 978-989-8425-36-2, pages 204-209. DOI: 10.5220/0003166002040209


in Bibtex Style

@conference{bioinformatics11,
author={Virginio Cantoni and Alessandro Gaggia and Riccardo Gatti and Luca Lombardi},
title={GEOMETRICAL CONSTRAINTS FOR LIGAND POSITIONING},
booktitle={Proceedings of the International Conference on Bioinformatics Models, Methods and Algorithms - Volume 1: BIOINFORMATICS, (BIOSTEC 2011)},
year={2011},
pages={204-209},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0003166002040209},
isbn={978-989-8425-36-2},
}


in EndNote Style

TY - CONF
JO - Proceedings of the International Conference on Bioinformatics Models, Methods and Algorithms - Volume 1: BIOINFORMATICS, (BIOSTEC 2011)
TI - GEOMETRICAL CONSTRAINTS FOR LIGAND POSITIONING
SN - 978-989-8425-36-2
AU - Cantoni V.
AU - Gaggia A.
AU - Gatti R.
AU - Lombardi L.
PY - 2011
SP - 204
EP - 209
DO - 10.5220/0003166002040209