Literature DB >> 29071750

Assessment of the model refinement category in CASP12.

Ladislav Hovan1, Vladimiras Oleinikovas1, Havva Yalinca1, Andriy Kryshtafovych2, Giorgio Saladino1, Francesco Luigi Gervasio1,3.   

Abstract

We here report on the assessment of the model refinement predictions submitted to the 12th Experiment on the Critical Assessment of Protein Structure Prediction (CASP12). This is the fifth refinement experiment since CASP8 (2008) and, as with the previous experiments, the predictors were invited to refine selected server models received in the regular (nonrefinement) stage of the CASP experiment. We assessed the submitted models using a combination of standard CASP measures. The coefficients for the linear combination of Z-scores (the CASP12 score) have been obtained by a machine learning algorithm trained on the results of visual inspection. We identified eight groups that improve both the backbone conformation and the side chain positioning for the majority of targets. Albeit the top methods adopted distinctively different approaches, their overall performance was almost indistinguishable, with each of them excelling in different scores or target subsets. What is more, there were a few novel approaches that, while doing worse than average in most cases, provided the best refinements for a few targets, showing significant latitude for further innovation in the field.
© 2017 Wiley Periodicals, Inc.

Entities:  

Keywords:  CASP; CASP12; enhanced sampling algorithms; model refinement; molecular dynamics; protein structure prediction

Mesh:

Substances:

Year:  2017        PMID: 29071750      PMCID: PMC8968867          DOI: 10.1002/prot.25409

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


  47 in total

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5.  An all-atom distance-dependent conditional probability discriminatory function for protein structure prediction.

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

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7.  Simultaneous refinement of inaccurate local regions and overall structure in the CASP12 protein model refinement experiment.

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8.  Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.

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Journal:  Proteins       Date:  2012-05-15

9.  ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.

Authors:  James A Maier; Carmenza Martinez; Koushik Kasavajhala; Lauren Wickstrom; Kevin E Hauser; Carlos Simmerling
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10.  CASP prediction center infrastructure and evaluation measures in CASP10 and CASP ROLL.

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Journal:  Proteins       Date:  2013-10-18
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  18 in total

1.  Forging tools for refining predicted protein structures.

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2.  Refining protein structures using enhanced sampling techniques with restraints derived from an ensemble-based model.

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Journal:  Protein Sci       Date:  2018-09-25       Impact factor: 6.725

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Authors:  Hahnbeom Park; Sergey Ovchinnikov; David E Kim; Frank DiMaio; David Baker
Journal:  Proc Natl Acad Sci U S A       Date:  2018-03-05       Impact factor: 11.205

4.  Critical assessment of methods of protein structure prediction (CASP)-Round XIII.

Authors:  Andriy Kryshtafovych; Torsten Schwede; Maya Topf; Krzysztof Fidelis; John Moult
Journal:  Proteins       Date:  2019-10-23

5.  Evaluation of model refinement in CASP14.

Authors:  Adam J Simpkin; Filomeno Sánchez Rodríguez; Shahram Mesdaghi; Andriy Kryshtafovych; Daniel J Rigden
Journal:  Proteins       Date:  2021-07-29

6.  Physics-based protein structure refinement in the era of artificial intelligence.

Authors:  Lim Heo; Giacomo Janson; Michael Feig
Journal:  Proteins       Date:  2021-06-29

7.  Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

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Journal:  PLoS Comput Biol       Date:  2021-05-13       Impact factor: 4.475

8.  Structure-conditioned amino-acid couplings: How contact geometry affects pairwise sequence preferences.

Authors:  Jack Holland; Gevorg Grigoryan
Journal:  Protein Sci       Date:  2022-02-15       Impact factor: 6.725

9.  High-accuracy refinement using Rosetta in CASP13.

Authors:  Hahnbeom Park; Gyu Rie Lee; David E Kim; Ivan Anishchenko; Qian Cong; David Baker
Journal:  Proteins       Date:  2019-08-05

10.  Improved Sampling Strategies for Protein Model Refinement Based on Molecular Dynamics Simulation.

Authors:  Lim Heo; Collin F Arbour; Giacomo Janson; Michael Feig
Journal:  J Chem Theory Comput       Date:  2021-02-09       Impact factor: 6.006

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