A framework for result handling in bioinformatics: an application to computer assisted drug design

  • Authors:
  • Andrei Oliveira da Silva;Osmar Norberto de Souza

  • Affiliations:
  • LABIO - PPGCC, Porto Alegre - RS - Brazil;LABIO - PPGCC - IPB / PUCRS, Alegre - RS - Brazil

  • Venue:
  • Proceedings of the 2005 ACM symposium on Applied computing
  • Year:
  • 2005

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Abstract

Bioinformatics is an area that demands the management of large amounts of data. One example is Computer Assisted Drug Design (CADD) where it is necessary to organize the results of a large number of protein-ligand interaction simulations. Projects such as The United Devices Cancer Research Project, The Smallpox Grid Project and FightAIDS@home use grid computing to gather results from a large number of computers. These projects, nonetheless, have particular solutions, developed by commercial companies, to distribute and rank the results. Due to the need for handling large amounts of data in specific formats, this work presents a framework dedicated to handling biological data with a case study on CADD. To validate the implementation, an open source approach was employed using the XtremWeb platform to distribute the tasks, and the software AutoDock 3.0 for simulating protein-ligand interactions. The XtremWeb dispatcher was adapted to call the proposed result handling framework, which analyzes the results from the protein-ligand interaction outputs in order to extract and organize the relevant information.