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Abstract Critical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS‐CoV‐2 genome. Forty‐seven research groups submitted over 3000 three‐dimensional models and 700 sets of accuracy estimates on 10 proteins. The resulting models were released to the public. CASP community members also worked together to provide estimates of local and global accuracy and identify structure‐based domain boundaries for some proteins. Subsequently, two of these structures (ORF3a and ORF8) have been solved experimentally, allowing assessment of both model quality and the accuracy estimates. Models from the AlphaFold2 group were found to have good agreement with the experimental structures, with main chain GDT_TS accuracy scores ranging from 63 (a correct topology) to 87 (competitive with experiment).more » « less
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Lensink, Marc F.; Brysbaert, Guillaume; Mauri, Théo; Nadzirin, Nurul; Velankar, Sameer; Chaleil, Raphael A.; Clarence, Tereza; Bates, Paul A.; Kong, Ren; Liu, Bin; et al (, Proteins: Structure, Function, and Bioinformatics)
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Cheng, Jianlin; Choe, Myong‐Ho; Elofsson, Arne; Han, Kun‐Sop; Hou, Jie; Maghrabi, Ali H. A.; McGuffin, Liam J.; Menéndez‐Hurtado, David; Olechnovič, Kliment; Schwede, Torsten; et al (, Proteins: Structure, Function, and Bioinformatics)Abstract Methods to reliably estimate the accuracy of 3D models of proteins are both a fundamental part of most protein folding pipelines and important for reliable identification of the best models when multiple pipelines are used. Here, we describe the progress made from CASP12 to CASP13 in the field of estimation of model accuracy (EMA) as seen from the progress of the most successful methods in CASP13. We show small but clear progress, that is, several methods perform better than the best methods from CASP12 when tested on CASP13 EMA targets. Some progress is driven by applying deep learning and residue‐residue contacts to model accuracy prediction. We show that the best EMA methods select better models than the best servers in CASP13, but that there exists a great potential to improve this further. Also, according to the evaluation criteria based on local similarities, such as lDDT and CAD, it is now clear that single model accuracy methods perform relatively better than consensus‐based methods.more » « less
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Lensink, Marc F.; Brysbaert, Guillaume; Nadzirin, Nurul; Velankar, Sameer; Chaleil, Raphaël A.; Gerguri, Tereza; Bates, Paul A.; Laine, Elodie; Carbone, Alessandra; Grudinin, Sergei; et al (, Proteins: Structure, Function, and Bioinformatics)
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