SHREC 2025: Protein Surface Shape Retrieval including Electrostatic potential.

This SHREC 2025 track dedicated to protein surface shape retrieval involved 9 participating teams. We evaluated the performance in retrieval of 15 proposed methods on a large dataset of 11,565 protein surfaces with calculated electrostatic potential (a key molecular surface descriptor). The performance in retrieval of the proposed methods was evaluated through different metrics (Accuracy, Balanced accuracy, F1 score, Precision and Recall). The best retrieval performance was achieved by the proposed methods that used the electrostatic potential complementary to molecular surface shape. This observation was also valid for classes with limited data which highlights the importance of taking into account additional molecular surface descriptors.

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Publication Details

Journal
PubMed
Published
2025-09-16
Primary Topic
Geochemistry and Geologic Mapping
Type
article
Field-Weighted Citation Impact
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article

SHREC 2025: Protein Surface Shape Retrieval including Electrostatic potential.

PubMed
Geochemistry and Geologic Mapping
article

SHREC 2025: Protein Surface Shape Retrieval including Electrostatic potential.

article en

Abstract

This SHREC 2025 track dedicated to protein surface shape retrieval involved 9 participating teams. We evaluated the performance in retrieval of 15 proposed methods on a large dataset of 11,565 protein surfaces with calculated electrostatic potential (a key molecular surface descriptor). The performance in retrieval of the proposed methods was evaluated through different metrics (Accuracy, Balanced accuracy, F1 score, Precision and Recall). The best retrieval performance was achieved by the proposed methods that used the electrostatic potential complementary to molecular surface shape. This observation was also valid for classes with limited data which highlights the importance of taking into account additional molecular surface descriptors.

PubMed
Yunnan Normal University (CN), Vietnam National University Ho Chi Minh City (VN), Institut Universitaire de France (FR), Queen's University (CA), Purdue University West Lafayette (US), National Institute of Technology, Tsuyama College (JP), Ho Chi Minh City University of Science (VN), Université de Haute-Alsace (FR), Vinci (France) (FR), Istituto di Matematica Applicata e Tecnologie Informatiche (IT), Changsha University of Science and Technology (CN)
Openalex Percentile: Top 26%
Geochemistry and Geologic Mapping
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