ResiRole：残基水平功能位点预测，以评估蛋白质结构预测技术的准确性。

ResiRole: residue-level functional site predictions to gauge the accuracies of protein structure prediction techniques.

机构信息

Department of Medical Education, Geisinger Commonwealth School of Medicine, Scranton, PA 18510, USA.

Biozentrum, University of Basel and SIB Swiss Institute of Bioinformatics, CH-4056 Basel, Switzerland.

出版信息

Bioinformatics. 2021 Apr 20;37(3):351-359. doi: 10.1093/bioinformatics/btaa712.

DOI:10.1093/bioinformatics/btaa712

PMID:32780798

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8058773/

Abstract

MOTIVATION

Methods to assess the quality of protein structure models are needed for user applications. To aid with the selection of structure models and further inform the development of structure prediction techniques, we describe the ResiRole method for the assessment of the quality of structure models.

RESULTS

Structure prediction techniques are ranked according to the results of round-robin, head-to-head comparisons using difference scores. Each difference score was defined as the absolute value of the cumulative probability for a functional site prediction made with the FEATURE program for the reference structure minus that for the structure model. Overall, the difference scores correlate well with other model quality metrics; and based on benchmarking studies with NaïveBLAST, they are found to detect additional local structural similarities between the structure models and reference structures.

AVAILABILITYAND IMPLEMENTATION

Automated analyses of models addressed in CAMEO are available via the ResiRole server, URL http://protein.som.geisinger.edu/ResiRole/. Interactive analyses with user-provided models and reference structures are also enabled. Code is available at github.com/wamclaughlin/ResiRole.

SUPPLEMENTARY INFORMATION

Supplementary data are available at Bioinformatics online.

摘要

动机

需要方法来评估蛋白质结构模型的质量，以供用户应用。为了帮助选择结构模型，并进一步为结构预测技术的发展提供信息，我们描述了 ResiRole 方法，用于评估结构模型的质量。

结果

根据使用差异分数进行的轮循、一对一比较的结果对结构预测技术进行排名。每个差异分数都定义为使用 FEATURE 程序对参考结构进行的功能位点预测的累积概率减去结构模型的累积概率的绝对值。总体而言，差异分数与其他模型质量指标密切相关；并且基于与 NaïveBLAST 的基准研究，发现它们可以检测结构模型和参考结构之间的额外局部结构相似性。