SAFR: Structurally Augmented Fragment Repository

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Joan Cabot-March, Xavier Jalencas, Jordi Mestres
DOI: 10.5281/zenodo.18229523
Cited by: 0

Abstract

SAFR: Structurally Augmented Fragment Repository SAFR_v1.0, is a public dataset of high confidence protein-fragment with predicted 3D structures coming from known active compounds for each protein targe. SAFR contains 231,901 unique pairs and a total of 818,385 3D structures, curated from the ChEMBL and BindingDB databases and placed on their binding site via template docking. The Repository has the following structure: SAFR_v1.0/│├── A0A1L8F5J9/

Fields of Study & Subjects

Computational Drug Discovery Methods Protein Structure and Dynamics Enzyme Structure and Function

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
13 January 2026
Document type
Dataset