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Calculating and scoring high quality multiple flexible protein structure alignments

David Ritchie 1
1 CAPSID - Computational Algorithms for Protein Structures and Interactions
Inria Nancy - Grand Est, LORIA - AIS - Department of Complex Systems, Artificial Intelligence & Robotics
Abstract : Motivation: Calculating multiple protein structure alignments (MSAs) is important for understanding functional and evolutionary relationships between protein families, and for modeling protein structures by homology. While incorporating backbone flexibility promises to circumvent many of the limitations of rigid MSA algorithms, very few flexible MSA algorithms exist today. This article describes several novel improvements to the Kpax algorithm which allow high quality flexible MSAs to be calculated. This article also introduces a new Gaussian-based MSA quality measure called “M-score”, which circumvents the pitfalls of RMSD-based quality measures. Results: As well as calculating flexible MSAs, the new version of Kpax can also score MSAs from other aligners and from previously aligned reference datasets. Results are presented for a large-scale evaluation of the Homstrad, SABmark, and SISY benchmark sets using Kpax and Matt as examples of state-of-the-art flexible aligners and 3DCOMB as an example of a state-of-the-art rigid aligner. These results demonstrate the utility of the M-score as a measure of MSA quality and show that high quality MSAs may be achieved when structural flexibility is properly taken into account.
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Submitted on : Monday, October 10, 2016 - 11:34:55 AM
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David Ritchie. Calculating and scoring high quality multiple flexible protein structure alignments. Bioinformatics, Oxford University Press (OUP), 2016, 32 (17), pp.2650-2658. ⟨10.1093/bioinformatics/btw300⟩. ⟨hal-01371083⟩

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