Literature DB >> 26344049

Methods of model accuracy estimation can help selecting the best models from decoy sets: Assessment of model accuracy estimations in CASP11.

Andriy Kryshtafovych1, Alessandro Barbato2,3, Bohdan Monastyrskyy4, Krzysztof Fidelis4, Torsten Schwede2,3, Anna Tramontano5.   

Abstract

The article presents assessment of the model accuracy estimation methods participating in CASP11. The results of the assessment are expected to be useful to both-developers of the methods and users who way too often are presented with structural models without annotations of accuracy. The main emphasis is placed on the ability of techniques to identify the best models from among several available. Bivariate descriptive statistics and ROC analysis are used to additionally assess the overall correctness of the predicted model accuracy scores, the correlation between the predicted and observed accuracy of models, the effectiveness in distinguishing between good and bad models, the ability to discriminate between reliable and unreliable regions in models, and the accuracy of the coordinate error self-estimates. A rigid-body measure (GDT_TS) and three local-structure-based scores (LDDT, CADaa, and SphereGrinder) are used as reference measures for evaluating methods' performance. Consensus methods, taking advantage of the availability of several models for the same target protein, perform well on the majority of tasks. Methods that predict accuracy on the basis of a single model perform comparably to consensus methods in picking the best models and in the estimation of how accurate is the local structure. More groups than in previous experiments submitted reasonable error estimates of their own models, most likely in response to a recommendation from CASP and the increasing demand from users. Proteins 2016; 84(Suppl 1):349-369.
© 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Entities:  

Keywords:  CASP; EMA; QA; estimation of model accuracy; model quality assessment; protein structure modeling; protein structure prediction

Mesh:

Substances:

Year:  2015        PMID: 26344049      PMCID: PMC4781682          DOI: 10.1002/prot.24919

Source DB:  PubMed          Journal:  Proteins        ISSN: 0887-3585


  17 in total

1.  Assessment of predictions in the model quality assessment category.

Authors:  Domenico Cozzetto; Andriy Kryshtafovych; Michele Ceriani; Anna Tramontano
Journal:  Proteins       Date:  2007

2.  Evaluation of CASP8 model quality predictions.

Authors:  Domenico Cozzetto; Andriy Kryshtafovych; Anna Tramontano
Journal:  Proteins       Date:  2009

3.  VERIFY3D: assessment of protein models with three-dimensional profiles.

Authors:  D Eisenberg; R Lüthy; J U Bowie
Journal:  Methods Enzymol       Date:  1997       Impact factor: 1.600

4.  CAD-score: a new contact area difference-based function for evaluation of protein structural models.

Authors:  Kliment Olechnovič; Eleonora Kulberkytė; Ceslovas Venclovas
Journal:  Proteins       Date:  2012-09-29

5.  Evaluation of model quality predictions in CASP9.

Authors:  Andriy Kryshtafovych; Krzysztof Fidelis; Anna Tramontano
Journal:  Proteins       Date:  2011-10-14

Review 6.  Protein structure prediction and model quality assessment.

Authors:  Andriy Kryshtafovych; Krzysztof Fidelis
Journal:  Drug Discov Today       Date:  2009-01-15       Impact factor: 7.851

7.  CASP prediction center infrastructure and evaluation measures in CASP10 and CASP ROLL.

Authors:  Andriy Kryshtafovych; Bohdan Monastyrskyy; Krzysztof Fidelis
Journal:  Proteins       Date:  2013-10-18

8.  MolProbity: all-atom structure validation for macromolecular crystallography.

Authors:  Vincent B Chen; W Bryan Arendall; Jeffrey J Headd; Daniel A Keedy; Robert M Immormino; Gary J Kapral; Laura W Murray; Jane S Richardson; David C Richardson
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-12-21

9.  The ModFOLD4 server for the quality assessment of 3D protein models.

Authors:  Liam J McGuffin; Maria T Buenavista; Daniel B Roche
Journal:  Nucleic Acids Res       Date:  2013-04-25       Impact factor: 16.971

10.  lDDT: a local superposition-free score for comparing protein structures and models using distance difference tests.

Authors:  Valerio Mariani; Marco Biasini; Alessandro Barbato; Torsten Schwede
Journal:  Bioinformatics       Date:  2013-08-27       Impact factor: 6.937

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  35 in total

1.  Critical assessment of methods of protein structure prediction (CASP)-Round XII.

Authors:  John Moult; Krzysztof Fidelis; Andriy Kryshtafovych; Torsten Schwede; Anna Tramontano
Journal:  Proteins       Date:  2017-12-15

2.  Template-based and free modeling of I-TASSER and QUARK pipelines using predicted contact maps in CASP12.

Authors:  Chengxin Zhang; S M Mortuza; Baoji He; Yanting Wang; Yang Zhang
Journal:  Proteins       Date:  2017-11-14

3.  QAcon: single model quality assessment using protein structural and contact information with machine learning techniques.

Authors:  Renzhi Cao; Badri Adhikari; Debswapna Bhattacharya; Miao Sun; Jie Hou; Jianlin Cheng
Journal:  Bioinformatics       Date:  2017-02-15       Impact factor: 6.937

4.  High-accuracy protein structures by combining machine-learning with physics-based refinement.

Authors:  Lim Heo; Michael Feig
Journal:  Proteins       Date:  2019-11-15

5.  Assessment of model accuracy estimations in CASP12.

Authors:  Andriy Kryshtafovych; Bohdan Monastyrskyy; Krzysztof Fidelis; Torsten Schwede; Anna Tramontano
Journal:  Proteins       Date:  2017-09-08

6.  Critical assessment of methods of protein structure prediction: Progress and new directions in round XI.

Authors:  John Moult; Krzysztof Fidelis; Andriy Kryshtafovych; Torsten Schwede; Anna Tramontano
Journal:  Proteins       Date:  2016-06-01

7.  CASP11 statistics and the prediction center evaluation system.

Authors:  Andriy Kryshtafovych; Bohdan Monastyrskyy; Krzysztof Fidelis
Journal:  Proteins       Date:  2016-03-09

8.  Assessment of protein model structure accuracy estimation in CASP13: Challenges in the era of deep learning.

Authors:  Jonghun Won; Minkyung Baek; Bohdan Monastyrskyy; Andriy Kryshtafovych; Chaok Seok
Journal:  Proteins       Date:  2019-08-30

9.  Evaluation of the template-based modeling in CASP12.

Authors:  Andriy Kryshtafovych; Bohdan Monastyrskyy; Krzysztof Fidelis; John Moult; Torsten Schwede; Anna Tramontano
Journal:  Proteins       Date:  2017-12-04

10.  Evaluation system and web infrastructure for the second cryo-EM model challenge.

Authors:  Andriy Kryshtafovych; Paul D Adams; Catherine L Lawson; Wah Chiu
Journal:  J Struct Biol       Date:  2018-07-12       Impact factor: 2.867

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