DCI：一种用于蛋白质复合物结构模型的精确质量评估标准
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models
AI总结：
本文提出基于距离图和接触界面图的DCI分数，用于无限制地精确评估蛋白质复合物结构模型，在CAPRI分类精度上不逊于DockQ且能更好处理非对接情况，并在CASP数据集上验证有效。
摘要：
蛋白质结构是研究蛋白质功能和药物设计的基础。AlphaFold 2的出现极大地推动了蛋白质三维结构预测的发展，对预测模型尤其是复合物模型给出整体且准确的评价具有重要意义。在现有的多聚体结构评估方法中，DockQ是最常用的。然而，作为一种更适合复合物对接的度量标准，DockQ在非对接情况下无法提供唯一且准确的评价。因此，有必要提出一种能够不受限制地直接评价整个复合物并取得良好效果的评估策略。在本工作中，我们提出了DCI分数，一种新的蛋白质复合物结构模型评估策略，它仅基于距离图和CI（接触界面）图，DCI在对复合物结构进行整体评价的基础上重点关注接触界面的预测精度，根据CAPRI分类，其评估精度不逊于DockQ，并且能够比DockQ更好地处理非对接情况。此外，我们在CASP数据集上计算了DCI分数，并将其与CASP官方评估进行了比较，取得了良好的结果。另外，我们发现DCI在多链情况下能够更好地评估由界面预测误差引起的整体结构偏差。我们的DCI可在\url{https://gitee.com/WendaWang/DCI-score.git}获取，在线服务器可在\url{http://mialab.ruc.edu.cn/DCIServer/}获取。
英文摘要：
The structure of proteins is the basis for studying protein function and drug design. The emergence of AlphaFold 2 has greatly promoted the prediction of protein 3D structures, and it is of great significance to give an overall and accurate evaluation of the predicted models, especially the complex models. Among the existing methods for evaluating multimer structures, DockQ is the most commonly used. However, as a more suitable metric for complex docking, DockQ cannot provide a unique and accurate evaluation in the non-docking situation. Therefore, it is necessary to propose an evaluation strategy that can directly evaluate the whole complex without limitation and achieve good results. In this work, we proposed DCI score, a new evaluation strategy for protein complex structure models, which only bases on distance map and CI (contact-interface) map, DCI focuses on the prediction accuracy of the contact interface based on the overall evaluation of complex structure, is not inferior to DockQ in the evaluation accuracy according to CAPRI classification, and is able to handle the non-docking situation better than DockQ. Besides, we calculated DCI score on CASP datasets and compared it with CASP official assessment, which obtained good results. In addition, we found that DCI can better evaluate the overall structure deviation caused by interface prediction errors in the case of multi-chains. Our DCI is available at \url{https://gitee.com/WendaWang/DCI-score.git}, and the online-server is available at \url{http://mialab.ruc.edu.cn/DCIServer/}.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
