Computers & Graphics ( IF 2.5 ) Pub Date : 2021-06-25 , DOI: 10.1016/j.cag.2021.06.010 Andrea Raffo , Ulderico Fugacci , Silvia Biasotti , Walter Rocchia , Yonghuai Liu , Ekpo Otu , Reyer Zwiggelaar , David Hunter , Evangelia I. Zacharaki , Eleftheria Psatha , Dimitrios Laskos , Gerasimos Arvanitis , Konstantinos Moustakas , Tunde Aderinwale , Charles Christoffer , Woong-Hee Shin , Daisuke Kihara , Andrea Giachetti , Huu-Nghia Nguyen , Tuan-Duy Nguyen , Vinh-Thuyen Nguyen-Truong , Danh Le-Thanh , Hai-Dang Nguyen , Minh-Triet Tran
This paper presents the methods that have participated in the SHREC 2021 contest on retrieval and classification of protein surfaces on the basis of their geometry and physicochemical properties. The goal of the contest is to assess the capability of different computational approaches to identify different conformations of the same protein, or the presence of common sub-parts, starting from a set of molecular surfaces. We addressed two problems: defining the similarity solely based on the surface geometry or with the inclusion of physicochemical information, such as electrostatic potential, amino acid hydrophobicity, and the presence of hydrogen bond donors and acceptors. Retrieval and classification performances, with respect to the single protein or the existence of common sub-sequences, are analysed according to a number of information retrieval indicators.
中文翻译:
SHREC 2021 Track:具有物理和化学特性的蛋白质表面的检索和分类
本文介绍了参加 SHREC 2021 竞赛的方法,该竞赛基于蛋白质表面的几何形状和物理化学特性进行检索和分类。比赛的目标是评估不同计算方法的能力,以从一组分子表面开始识别同一蛋白质的不同构象或共同子部分的存在。我们解决了两个问题:仅根据表面几何形状或包含物理化学信息(例如静电势、氨基酸疏水性以及氢键供体和受体的存在)来定义相似性。检索和分类性能,关于单个蛋白质或共同子序列的存在,