Computational algorithms to explore the conformational space of small molecules are complex and computer
demand field in chemoinformatics. In this paper a hybrid algorithm to explore the conformational space of organic molecules
is presented. This hybrid algorithm is based in a systematic search approach combined with a Monte Carlo based
method in order to obtain an ensemble of low-energy conformations simulating the flexibility of small chemical compounds.
The Monte Carlo method uses the Metropolis criterion to accept or reject a conformation through an in-house implementation
of the MMFF94s force field to calculate the conformational energy. The parallel design of this algorithm,
based on the message passing interface (MPI) paradigm, was implemented. The results showed a performance increase in
the terms of speed and efficiency.
Keywords: Parallel programming, chemoinformatics, conformational search, molecular docking, virtual screening, Monte Carlo based method, message passing interface (MPI) paradigm, efficiency
open access plus
Rights & PermissionsPrintExport
Published on: 13 November, 2012
Page: [1790 - 1796]