期刊
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
卷 87, 期 12, 页码 1113-1127出版社
WILEY
DOI: 10.1002/prot.25800
关键词
CASP; molecular replacement; structure prediction; template-based modeling
资金
- Wellcome Trust [209407/Z/17/Z]
- European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant [790122]
- US National Institute of General Medical Sciences (NIGMS/NIH) [R01GM100482]
- Wellcome Trust [209407/Z/17/Z] Funding Source: Wellcome Trust
- Marie Curie Actions (MSCA) [790122] Funding Source: Marie Curie Actions (MSCA)
Performance in the template-based modeling (TBM) category of CASP13 is assessed here, using a variety of metrics. Performance of the predictor groups that participated is ranked using the primary ranking score that was developed by the assessors for CASP12. This reveals that the best results are obtained by groups that include contact predictions or inter-residue distance predictions derived from deep multiple sequence alignments. In cases where there is a good homolog in the wwPDB (TBM-easy category), the best results are obtained by modifying a template. However, for cases with poorer homologs (TBM-hard), very good results can be obtained without using an explicit template, by deep learning algorithms trained on the wwPDB. Alternative metrics are introduced, to allow testing of aspects of structural models that are not addressed by traditional CASP metrics. These include comparisons to the main-chain and side-chain torsion angles of the target, and the utility of models for solving crystal structures by the molecular replacement method. The alternative metrics are poorly correlated with the traditional metrics, and it is proposed that modeling has reached a sufficient level of maturity that the best models should be expected to satisfy this wider range of criteria.
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