Abstract

VELASQUEZ, Eliana P; VASQUEZ, Neil A  and  GUTIERREZ, Pablo A. Generation of pharmacophores and classification of drugs using protein-ligand complexes. Rev.Colomb.Quim. [online]. 2012, vol.41, n.3, pp.337-348. ISSN 0120-2804.

Pharmacophore identification is a very important step in de novo design, lead optimization, chemogenomics, and virtual screening of drugs. Unfortunately, the high cost of comercial software for pharmacophore detection is a common limiting factor for researchers with limited funding. This paper presents a set of freely available perl routines that were designed to help in the process of 3D pharmacophore identification and QSAR studies. These routines also allowed the classification of ligands based on their tridimensional similarity and binding mechanism. The family of phosphodiesterases and their inhibitors were used as test model.

Keywords : pharmacophore; inhibitor; protein; enzyme; drug.

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