SciELO - Scientific Electronic Library Online

 
vol.8 suppl.1Repositorio Institucional de contenido educativo de la Escuela Latinoamericana de Medicina (ELAM)Clasificación de eritrocitos empleando modelos ocultos de Márkov índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Serviços Personalizados

Artigo

Indicadores

  • Não possue artigos citadosCitado por SciELO

Links relacionados

  • Não possue artigos similaresSimilares em SciELO

Compartilhar


Revista Cubana de Informática Médica

versão On-line ISSN 1684-1859

Resumo

ANTELO-COLLADO, Aurelio; PANEQUE-PEREZ, Juan L; HERNANDEZ-GOVEA, María C  e  CARRASCO-VELAR, Ramón. Molecular similarity using Hybrid Indices. RCIM [online]. 2016, vol.8, suppl.1, pp. 487-498. ISSN 1684-1859.

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.

Palavras-chave : molecular similarity; hybrid índices; CALEDE.

        · resumo em Espanhol     · texto em Espanhol     · Espanhol ( pdf )

 

Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License