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References from SIMORGH: Ensemble-Aware Geometric Deep Learning for Apo-State and Cryptic Ligand Binding Site Prediction. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1016/j.sbi.2025.103020
10.1016/j.sbi.2025.103020 · External reference
10.1038/s41392-023-01589-z
10.1038/s41392-023-01589-z · External reference
10.1038/s41467-025-62899-0
10.1038/s41467-025-62899-0 · External reference
10.1038/s41594-026-01797-5
10.1038/s41594-026-01797-5 · External reference
10.1093/nar/gkad1084
10.1093/nar/gkad1084 · External reference
Misato: machine learning dataset of protein–ligand complexes for structure-based drug discovery
10.1038/s43588-024-00627-2 · 2024 · External reference
10.1101/2025.08.14.670260
10.1101/2025.08.14.670260 · External reference
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Dynamicgt: A dynamic-aware geometric transformer model to predict protein-binding interfaces in flexible and disordered regions
10.1016/j.cels.2025.101454 · 2026 · External reference
10.1093/bioinformatics/btaf429
10.1093/bioinformatics/btaf429 · External reference
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10.1002/pro.5172
10.1002/pro.5172 · External reference
10.1038/s41467-025-58719-0
10.1038/s41467-025-58719-0 · External reference
10.52202/085713-4749
10.52202/085713-4749 · External reference
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Deep-pocket: Ligand binding site detection and segmentation using 3d convolutional neural networks
2021 · External reference
10.1093/bioinformatics/btx350
10.1093/bioinformatics/btx350 · External reference
10.1186/s13321-024-00865-6
10.1186/s13321-024-00865-6 · External reference
Siteradar: Utilizing graph machine learning for precise mapping of protein–ligand-binding sites
10.1021/acs.jcim.2c01413 · 2023 · External reference
Ligbind: Identifying binding residues for over 1000 ligands with relation-aware graph neural networks
10.1016/j.jmb.2023.168091 · 2023 · External reference
10.1038/s41467-023-37701-8
10.1038/s41467-023-37701-8 · External reference
10.7554/elife.93695.1
10.7554/elife.93695.1 · External reference
10.1093/bioinformatics/btaf589
10.1093/bioinformatics/btaf589 · External reference
Investigating the volume and diversity of data needed for generalizable antibody–antigen δδg prediction
10.1038/s43588-025-00823-8 · 2025 · External reference
10.26434/chemrxiv-2024-5q7ts
10.26434/chemrxiv-2024-5q7ts · External reference
Equicpi: Se(3)-equivariant geometric deep learning for structure-aware prediction of compound-protein interactions
10.1021/acs.jcim.5c00773 · 2025 · External reference
10.1186/s13321-025-01127-9
10.1186/s13321-025-01127-9 · External reference
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10.1186/s13321-018-0285-8
10.1186/s13321-018-0285-8 · External reference
10.1093/bioinformatics/btab009
10.1093/bioinformatics/btab009 · External reference
10.1007/978-3-642-37456-2_14
10.1007/978-3-642-37456-2_14 · External reference
10.1093/bioinformatics/btae745
10.1093/bioinformatics/btae745 · External reference
10.1126/sciadv.ady6364
10.1126/sciadv.ady6364 · External reference
10.1038/s41467-023-36699-3
10.1038/s41467-023-36699-3 · External reference
10.1186/gb4161
10.1186/gb4161 · External reference
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Galaxy training: A powerful framework for teaching!
10.1371/journal.pcbi.1010752 · 2023 · External reference
10.1093/bioinformatics/btp163
10.1093/bioinformatics/btp163 · External reference
10.1038/nbt.3988
10.1038/nbt.3988 · External reference
sc-pdb: a 3d-database of ligandable binding sites—10 years on
2014 · External reference
10.1093/gpbjnl/qzae001
10.1093/gpbjnl/qzae001 · External reference
10.1006/jmbi.1993.1626
10.1006/jmbi.1993.1626 · External reference
10.1002/jcc.20291
10.1002/jcc.20291 · External reference
10.1006/jmbi.1998.2401
10.1006/jmbi.1998.2401 · External reference
10.1063/1.448118
10.1063/1.448118 · External reference
10.1063/1.2408420
10.1063/1.2408420 · External reference
10.1063/5.0020514
10.1063/5.0020514 · External reference
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.3.co;2-l
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.3.co;2-l · External reference
10.1063/1.465608
10.1063/1.465608 · External reference
How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?
2022 · External reference
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10.1109/icc40277.2020.9149229
10.1109/icc40277.2020.9149229 · External reference
Focal loss for dense object detection
2018 · External reference
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