---
_id: '5995'
abstract:
- lang: eng
text: "Motivation\r\nComputational prediction of the effect of mutations on protein
stability is used by researchers in many fields. The utility of the prediction
methods is affected by their accuracy and bias. Bias, a systematic shift of the
predicted change of stability, has been noted as an issue for several methods,
but has not been investigated systematically. Presence of the bias may lead to
misleading results especially when exploring the effects of combination of different
mutations.\r\n\r\nResults\r\nHere we use a protocol to measure the bias as a function
of the number of introduced mutations. It is based on a self-consistency test
of the reciprocity the effect of a mutation. An advantage of the used approach
is that it relies solely on crystal structures without experimentally measured
stability values. We applied the protocol to four popular algorithms predicting
change of protein stability upon mutation, FoldX, Eris, Rosetta and I-Mutant,
and found an inherent bias. For one program, FoldX, we manage to substantially
reduce the bias using additional relaxation by Modeller. Authors using algorithms
for predicting effects of mutations should be aware of the bias described here."
article_processing_charge: No
author:
- first_name: Dinara R
full_name: Usmanova, Dinara R
last_name: Usmanova
- first_name: Natalya S
full_name: Bogatyreva, Natalya S
last_name: Bogatyreva
- first_name: Joan
full_name: Ariño Bernad, Joan
last_name: Ariño Bernad
- first_name: Aleksandra A
full_name: Eremina, Aleksandra A
last_name: Eremina
- first_name: Anastasiya A
full_name: Gorshkova, Anastasiya A
last_name: Gorshkova
- first_name: German M
full_name: Kanevskiy, German M
last_name: Kanevskiy
- first_name: Lyubov R
full_name: Lonishin, Lyubov R
last_name: Lonishin
- first_name: Alexander V
full_name: Meister, Alexander V
last_name: Meister
- first_name: Alisa G
full_name: Yakupova, Alisa G
last_name: Yakupova
- first_name: Fyodor
full_name: Kondrashov, Fyodor
id: 44FDEF62-F248-11E8-B48F-1D18A9856A87
last_name: Kondrashov
orcid: 0000-0001-8243-4694
- first_name: Dmitry
full_name: Ivankov, Dmitry
id: 49FF1036-F248-11E8-B48F-1D18A9856A87
last_name: Ivankov
citation:
ama: Usmanova DR, Bogatyreva NS, Ariño Bernad J, et al. Self-consistency test reveals
systematic bias in programs for prediction change of stability upon mutation.
Bioinformatics. 2018;34(21):3653-3658. doi:10.1093/bioinformatics/bty340
apa: Usmanova, D. R., Bogatyreva, N. S., Ariño Bernad, J., Eremina, A. A., Gorshkova,
A. A., Kanevskiy, G. M., … Ivankov, D. (2018). Self-consistency test reveals systematic
bias in programs for prediction change of stability upon mutation. Bioinformatics.
Oxford University Press . https://doi.org/10.1093/bioinformatics/bty340
chicago: Usmanova, Dinara R, Natalya S Bogatyreva, Joan Ariño Bernad, Aleksandra
A Eremina, Anastasiya A Gorshkova, German M Kanevskiy, Lyubov R Lonishin, et al.
“Self-Consistency Test Reveals Systematic Bias in Programs for Prediction Change
of Stability upon Mutation.” Bioinformatics. Oxford University Press ,
2018. https://doi.org/10.1093/bioinformatics/bty340.
ieee: D. R. Usmanova et al., “Self-consistency test reveals systematic bias
in programs for prediction change of stability upon mutation,” Bioinformatics,
vol. 34, no. 21. Oxford University Press , pp. 3653–3658, 2018.
ista: Usmanova DR, Bogatyreva NS, Ariño Bernad J, Eremina AA, Gorshkova AA, Kanevskiy
GM, Lonishin LR, Meister AV, Yakupova AG, Kondrashov F, Ivankov D. 2018. Self-consistency
test reveals systematic bias in programs for prediction change of stability upon
mutation. Bioinformatics. 34(21), 3653–3658.
mla: Usmanova, Dinara R., et al. “Self-Consistency Test Reveals Systematic Bias
in Programs for Prediction Change of Stability upon Mutation.” Bioinformatics,
vol. 34, no. 21, Oxford University Press , 2018, pp. 3653–58, doi:10.1093/bioinformatics/bty340.
short: D.R. Usmanova, N.S. Bogatyreva, J. Ariño Bernad, A.A. Eremina, A.A. Gorshkova,
G.M. Kanevskiy, L.R. Lonishin, A.V. Meister, A.G. Yakupova, F. Kondrashov, D.
Ivankov, Bioinformatics 34 (2018) 3653–3658.
date_created: 2019-02-14T12:48:00Z
date_published: 2018-11-01T00:00:00Z
date_updated: 2023-09-19T14:31:13Z
day: '01'
ddc:
- '570'
department:
- _id: FyKo
doi: 10.1093/bioinformatics/bty340
ec_funded: 1
external_id:
isi:
- '000450038900008'
pmid:
- '29722803'
file:
- access_level: open_access
checksum: 7e0495153f44211479674601d7f6ee03
content_type: application/pdf
creator: kschuh
date_created: 2019-02-14T13:00:55Z
date_updated: 2020-07-14T12:47:15Z
file_id: '5997'
file_name: 2018_Oxford_Usmanova.pdf
file_size: 291969
relation: main_file
file_date_updated: 2020-07-14T12:47:15Z
has_accepted_license: '1'
intvolume: ' 34'
isi: 1
issue: '21'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc/4.0/
month: '11'
oa: 1
oa_version: Published Version
page: 3653-3658
pmid: 1
project:
- _id: 26120F5C-B435-11E9-9278-68D0E5697425
call_identifier: FP7
grant_number: '335980'
name: Systematic investigation of epistasis in molecular evolution
publication: Bioinformatics
publication_identifier:
issn:
- 1367-4803
- 1460-2059
publication_status: published
publisher: 'Oxford University Press '
quality_controlled: '1'
scopus_import: '1'
status: public
title: Self-consistency test reveals systematic bias in programs for prediction change
of stability upon mutation
tmp:
image: /images/cc_by_nc.png
legal_code_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode
name: Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
short: CC BY-NC (4.0)
type: journal_article
user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 34
year: '2018'
...
---
_id: '8459'
abstract:
- lang: eng
text: Nuclear magnetic resonance (NMR) is a powerful tool for observing the motion
of biomolecules at the atomic level. One technique, the analysis of relaxation
dispersion phenomenon, is highly suited for studying the kinetics and thermodynamics
of biological processes. Built on top of the relax computational environment for
NMR dynamics is a new dispersion analysis designed to be comprehensive, accurate
and easy-to-use. The software supports more models, both numeric and analytic,
than current solutions. An automated protocol, available for scripting and driving
the graphical user interface (GUI), is designed to simplify the analysis of dispersion
data for NMR spectroscopists. Decreases in optimization time are granted by parallelization
for running on computer clusters and by skipping an initial grid search by using
parameters from one solution as the starting point for another —using analytic
model results for the numeric models, taking advantage of model nesting, and using
averaged non-clustered results for the clustered analysis.
article_processing_charge: No
article_type: original
author:
- first_name: Sébastien
full_name: Morin, Sébastien
last_name: Morin
- first_name: Troels E
full_name: Linnet, Troels E
last_name: Linnet
- first_name: Mathilde
full_name: Lescanne, Mathilde
last_name: Lescanne
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
- first_name: Gary S
full_name: Thompson, Gary S
last_name: Thompson
- first_name: Martin
full_name: Tollinger, Martin
last_name: Tollinger
- first_name: Kaare
full_name: Teilum, Kaare
last_name: Teilum
- first_name: Stéphane
full_name: Gagné, Stéphane
last_name: Gagné
- first_name: Dominique
full_name: Marion, Dominique
last_name: Marion
- first_name: Christian
full_name: Griesinger, Christian
last_name: Griesinger
- first_name: Martin
full_name: Blackledge, Martin
last_name: Blackledge
- first_name: Edward J
full_name: d’Auvergne, Edward J
last_name: d’Auvergne
citation:
ama: 'Morin S, Linnet TE, Lescanne M, et al. Relax: The analysis of biomolecular
kinetics and thermodynamics using NMR relaxation dispersion data. Bioinformatics.
2014;30(15):2219-2220. doi:10.1093/bioinformatics/btu166'
apa: 'Morin, S., Linnet, T. E., Lescanne, M., Schanda, P., Thompson, G. S., Tollinger,
M., … d’Auvergne, E. J. (2014). Relax: The analysis of biomolecular kinetics and
thermodynamics using NMR relaxation dispersion data. Bioinformatics. Oxford
University Press. https://doi.org/10.1093/bioinformatics/btu166'
chicago: 'Morin, Sébastien, Troels E Linnet, Mathilde Lescanne, Paul Schanda, Gary
S Thompson, Martin Tollinger, Kaare Teilum, et al. “Relax: The Analysis of Biomolecular
Kinetics and Thermodynamics Using NMR Relaxation Dispersion Data.” Bioinformatics.
Oxford University Press, 2014. https://doi.org/10.1093/bioinformatics/btu166.'
ieee: 'S. Morin et al., “Relax: The analysis of biomolecular kinetics and
thermodynamics using NMR relaxation dispersion data,” Bioinformatics, vol.
30, no. 15. Oxford University Press, pp. 2219–2220, 2014.'
ista: 'Morin S, Linnet TE, Lescanne M, Schanda P, Thompson GS, Tollinger M, Teilum
K, Gagné S, Marion D, Griesinger C, Blackledge M, d’Auvergne EJ. 2014. Relax:
The analysis of biomolecular kinetics and thermodynamics using NMR relaxation
dispersion data. Bioinformatics. 30(15), 2219–2220.'
mla: 'Morin, Sébastien, et al. “Relax: The Analysis of Biomolecular Kinetics and
Thermodynamics Using NMR Relaxation Dispersion Data.” Bioinformatics, vol.
30, no. 15, Oxford University Press, 2014, pp. 2219–20, doi:10.1093/bioinformatics/btu166.'
short: S. Morin, T.E. Linnet, M. Lescanne, P. Schanda, G.S. Thompson, M. Tollinger,
K. Teilum, S. Gagné, D. Marion, C. Griesinger, M. Blackledge, E.J. d’Auvergne,
Bioinformatics 30 (2014) 2219–2220.
date_created: 2020-09-18T10:08:07Z
date_published: 2014-08-01T00:00:00Z
date_updated: 2021-01-12T08:19:25Z
day: '01'
doi: 10.1093/bioinformatics/btu166
extern: '1'
intvolume: ' 30'
issue: '15'
keyword:
- Statistics and Probability
- Computational Theory and Mathematics
- Biochemistry
- Molecular Biology
- Computational Mathematics
- Computer Science Applications
language:
- iso: eng
month: '08'
oa_version: None
page: 2219-2220
publication: Bioinformatics
publication_identifier:
issn:
- 1367-4803
- 1460-2059
publication_status: published
publisher: Oxford University Press
quality_controlled: '1'
related_material:
link:
- relation: erratum
url: https://doi.org/10.1093/bioinformatics/btz397
status: public
title: 'Relax: The analysis of biomolecular kinetics and thermodynamics using NMR
relaxation dispersion data'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 30
year: '2014'
...