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Durandal: Fast exact clustering of protein decoys
Author(s) -
Berenger Francois,
Shrestha Rojan,
Zhou Yong,
Simoncini David,
Zhang Kam Y. J.
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21988
Subject(s) - decoy , cluster analysis , computer science , software , initialization , algorithm , pairwise comparison , set (abstract data type) , spectral clustering , computational science , programming language , artificial intelligence , biochemistry , chemistry , receptor
In protein folding, clustering is commonly used as one way to identify the best decoy produced. Initializing the pairwise distance matrix for a large decoy set is computationally expensive. We have proposed a fast method that works even on large decoy sets. This method is implemented in a software called Durandal. Durandal has been shown to be consistently faster than other software performing fast exact clustering. In some cases, Durandal can even outperform the speed of an approximate method. Durandal uses the triangular inequality to accelerate exact clustering, without compromising the distance function. Recently, we have further enhanced the performance of Durandal by incorporating a Quaternion-based characteristic polynomial method that has increased the speed of Durandal between 13% and 27% compared with the previous version. Durandal source code is available under the GNU General Public License at http://www.riken.jp/zhangiru/software/durandal_released_qcp.tgz. Alternatively, a compiled version of Durandal is also distributed with the nightly builds of the Phenix (http://www.phenix-online.org/) crystallographic software suite (Adams et al., Acta Crystallogr Sect D 2010, 66, 213).