Antelo-Collado A, Paneque-Pérez JL, Hernández-Govea MC, Carrasco-Velar R

Language: Spanish
References: 5
Page: 487-498
PDF size: 402.45 Kb.

ABSTRACT

A method for detecting similarity between molecules based on inexact matching graph is presented. We start from a complete molecular graph vertices weighted by several hybrid indices. The molecular graph is reduced by CALEDE procedure, which define descriptors centers or first order fragments. These fragments are subgraphs weighted with the sum of values of the vertices weighted with the hybrid indices. It also define second order fragments by including the distance between the centers of mass of both descriptors centers. The search method applied to a database of over 300 molecules with their respective threedimensional structures is presented. These compounds are reported in the NCBI-USA database of compounds whish were evaluated in anticancer tests. In the computational experiment, depending on the similarity function used, is possible to detect compounds that despite having different topology have property values suggesting the presence of potential pharmacophore. It suggest the possibility to use this approach as a novel approach for computational drug design.

REFERENCES

1. Carrasco-Velar R, Prieto-Entenza J.O, Antelo-Collado A, Padrón-García J.A, Cerruela-García G, Maceo-Pixa Á.L, Alcolea-Núñez R, Silva-Rojas L.G. (2013). Hybrid reduced graph for SAR studies, SAR and QSAR in Environmental Research. DOI:10.1080/1062936X.2013.764926.

2. NCBI. PubChem BioAssay Database AID941. Disponible en: http://www.ncbi.nlm.nih.gov/pcassay

3. Steinbeck Christoph Han, Yongquan Kuhn S, Horlacher O, Luttmann E, Willighagen E. The Chemistry Development Kit (CDK): an open source Java library for Chemo and Bioinformatics. J. Chem. Inf. Comput. Sci. 2003.

4. Carrasco-Velar R, Trinchet-Almaguer D, Ortiz-Tornin S, Pérez-Durán R.E. CALEDE Lenguaje descriptor de la estructura química. QUITEL XXXIII.

5. Sung Hyuk, Cha. Comprehensive Survey on Distance/Similarity Measures between Probability Density Functions, 2007.