EpiScan: accurate high-throughput mapping of antibody-specific epitopes using sequence information.


Journal

NPJ systems biology and applications
ISSN: 2056-7189
Titre abrégé: NPJ Syst Biol Appl
Pays: England
ID NLM: 101677786

Informations de publication

Date de publication:
09 Sep 2024
Historique:
received: 14 10 2023
accepted: 27 08 2024
medline: 10 9 2024
pubmed: 10 9 2024
entrez: 9 9 2024
Statut: epublish

Résumé

The identification of antibody-specific epitopes on virus proteins is crucial for vaccine development and drug design. Nonetheless, traditional wet-lab approaches for the identification of epitopes are both costly and labor-intensive, underscoring the need for the development of efficient and cost-effective computational tools. Here, EpiScan, an attention-based deep learning framework for predicting antibody-specific epitopes, is presented. EpiScan adopts a multi-input and single-output strategy by designing independent blocks for different parts of antibodies, including variable heavy chain (V

Identifiants

pubmed: 39251627
doi: 10.1038/s41540-024-00432-7
pii: 10.1038/s41540-024-00432-7
doi:

Substances chimiques

Epitopes 0
Antibodies, Viral 0
Spike Glycoprotein, Coronavirus 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

101

Informations de copyright

© 2024. The Author(s).

Références

Tsiantoulas, D., Diehl, C. J., Witztum, J. L. & Binder, C. J. B cells and humoral immunity in atherosclerosis. Circ. Res. 114, 1743–1756 (2014).
pubmed: 24855199 pmcid: 4066414 doi: 10.1161/CIRCRESAHA.113.301145
Parvizpour, S., Pourseif, M. M., Razmara, J. & Rafi, M. A. Epitope-based vaccine design: a comprehensive overview of bioinformatics approaches. Drug Discov. Today 25, 1034–1042 (2020).
pubmed: 32205198 doi: 10.1016/j.drudis.2020.03.006
Bai, X. C., McMullan, G. & Scheres, S. H. W. How cryo-EM is revolutionizing structural biology. Trends Biochem. Sci. 40, 49–57 (2015).
pubmed: 25544475 doi: 10.1016/j.tibs.2014.10.005
Hundsberger, H. et al. Assembly and use of high-density recombinant peptide chips for large-scale ligand screening is a practical alternative to synthetic peptide libraries. BMC Genom. 18, 1–10 (2017).
doi: 10.1186/s12864-017-3814-3
Rawal, K. et al. Identification of vaccine targets in pathogens and design of a vaccine using computational approaches. Sci. Rep. 11, 17626 (2021).
pubmed: 34475453 pmcid: 8413327 doi: 10.1038/s41598-021-96863-x
Singh, H., Ansari, H. R. & Raghava, G. P. Improved method for linear B-cell epitope prediction using antigen’s primary sequence. PLoS ONE 8, e62216 (2013).
pubmed: 23667458 pmcid: 3646881 doi: 10.1371/journal.pone.0062216
Jespersen, M. C., Peters, B., Nielsen, M. & Marcatili, P. BepiPred-2.0: improving sequence-based B-cell epitope prediction using conformational epitopes. Nucleic Acids Res. 45, W24–W29 (2017).
pubmed: 28472356 pmcid: 5570230 doi: 10.1093/nar/gkx346
Zhao, L., Wong, L., Lu, L., Hoi, S. C. & Li, J. B-cell epitope prediction through a graph model. BMC Bioinforma. 13, 1–12 (2012).
doi: 10.1186/1471-2105-13-S17-S20
Minhas, F. U. A. A., Geiss, B. J. & Ben-Hur, A. PAIRpred: partner-specific prediction of interacting residues from sequence and structure. Proteins 82, 1142–1155 (2014).
pubmed: 24243399 doi: 10.1002/prot.24479
Poorinmohammad, N. & Mohabatkar, H. Homology modeling and conformational epitope prediction of envelope protein of Alkhumra haemorrhagic fever virus. J. Arthropod Borne Dis. 9, 116–124 (2015).
pubmed: 26114149
Porollo, A. & Meller, J. Prediction-based fingerprints of protein-protein interactions. Proteins 66, 630–645 (2007).
pubmed: 17152079 doi: 10.1002/prot.21248
Greenbaum, J. A. et al. Towards a consensus on datasets and evaluation metrics for developing B-cell epitope prediction tools. J. Mol. Recognit. 20, 75–82 (2007).
pubmed: 17205610 doi: 10.1002/jmr.815
Blythe, M. J. & Flower, D. R. Benchmarking B cell epitope prediction: underperformance of existing methods. Protein Sci. 14, 246–248 (2005).
pubmed: 15576553 pmcid: 2253337 doi: 10.1110/ps.041059505
Sela-Culang, I., Ofran, Y. & Peters, B. Antibody specific epitope prediction-emergence of a new paradigm. Curr. Opin. Virol. 11, 98–102 (2015).
pubmed: 25837466 pmcid: 4456244 doi: 10.1016/j.coviro.2015.03.012
Hua, C. K. et al. Computationally-driven identification of antibody epitopes. eLife 6, e29023 (2017).
pubmed: 29199956 pmcid: 5739537 doi: 10.7554/eLife.29023
Krawczyk, K., Liu, X., Baker, T., Shi, J. & Deane, C. M. Improving B-cell epitope prediction and its application to global antibody-antigen docking. Bioinformatics 30, 2288–2294 (2014).
pubmed: 24753488 pmcid: 4207425 doi: 10.1093/bioinformatics/btu190
Pittala, S. & Bailey-Kellogg, C. Learning context-aware structural representations to predict antigen and antibody binding interfaces. Bioinformatics 36, 3996–4003 (2020).
pubmed: 32321157 pmcid: 7332568 doi: 10.1093/bioinformatics/btaa263
Gainza, P. et al. Deciphering interaction fingerprints from protein molecular surfaces using geometric deep learning. Nat. Methods 17, 184–192 (2020).
pubmed: 31819266 doi: 10.1038/s41592-019-0666-6
Del Vecchio, A., Deac, A., Liò, P. & Veličković, P. Neural message passing for joint paratope-epitope prediction. arXiv preprint arXiv:2106.00757. https://arxiv.org/abs/2106.00757 (2021).
Davila, A. et al. AbAdapt: an adaptive approach to predicting antibody-antigen complex structures from sequence. Bioinform. Adv. 2, vbac015 (2022).
pubmed: 36699363 pmcid: 9710585 doi: 10.1093/bioadv/vbac015
Sunny, S., Prakash, P. B., Gopakumar, G. & Jayaraj, P. B. DeepBindPPI: protein-protein binding site prediction using attention based graph convolutional network. Protein J. 42, 276–287 (2023).
Zeng, M., Zhang, F., Wu, F. X., Li, Y. & Wang, J. Protein-protein interaction site prediction through combining local and global features with deep neural networks. Bioinformatics 36, 1114–1120 (2020).
pubmed: 31593229 doi: 10.1093/bioinformatics/btz699
Reis, P. B. et al. Antibody-antigen binding interface analysis in the big data era. Front. Mol. Biosci. 9, 945808 (2022).
Fung, K. M., Lai, S. J., Lin, T. L. & Tseng, T. S. Antigen–antibody complex-guided exploration of the hotspots conferring the immune-escaping ability of the SARS-CoV-2 RBD. Front. Mol. Biosci. 9, 797132 (2022).
Saerens, D., Huang, L., Bonroy, K. & Muyldermans, S. Antibody fragments as probe in biosensor development. Sensors 8, 4669–4686 (2008).
pubmed: 27873779 pmcid: 3705465 doi: 10.3390/s8084669
Maynard, J. & Georgiou, G. Antibody engineering. Annu. Rev. Biomed. Eng. 2, 339–376 (2000).
pubmed: 11701516 doi: 10.1146/annurev.bioeng.2.1.339
Tiller, K. E. & Tessier, P. M. Advances in antibody design. Annu. Rev. Biomed. Eng. 17, 191–216 (2015).
pubmed: 26274600 pmcid: 5289076 doi: 10.1146/annurev-bioeng-071114-040733
Candon, M. et al. Advanced multi-input system identification for next generation aircraft loads monitoring using linear regression, neural networks and deep learning. Mech. Syst. Signal Process. 171, 108809 (2022).
doi: 10.1016/j.ymssp.2022.108809
Hewage, P., Trovati, M., Pereira, E. & Behera, A. Deep learning-based effective fine-grained weather forecasting model. Pattern Anal. Appl. 24, 343–366 (2021).
doi: 10.1007/s10044-020-00898-1
Ge, J., Liang, Y. C., Joung, J. & Sun, S. Deep reinforcement learning for distributed dynamic MISO downlink-beamforming coordination. IEEE Trans. Commun. 68, 6070–6085 (2020).
doi: 10.1109/TCOMM.2020.3004524
Diamantaras, K., Vranou, G. & Papadimitriou, T. Multi-input single-output nonlinear blind separation of binary sources. IEEE Trans. Signal Process. 61, 2866–2873 (2013).
doi: 10.1109/TSP.2013.2255046
Qiu, T. et al. SEPPA-mAb: spatial epitope prediction of protein antigens for mAbs. Nucleic Acids Res. 51, W528–W534 (2023).
pubmed: 37216611 pmcid: 10320061 doi: 10.1093/nar/gkad427
Cao, Y. et al. BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection. Nature 608, 593–602 (2022).
pubmed: 35714668 pmcid: 9385493 doi: 10.1038/s41586-022-04980-y
Cao, Y. et al. Imprinted SARS-CoV-2 humoral immunity induces convergent Omicron RBD evolution. Nature 614, 521–529 (2023).
pubmed: 36535326
Janeway Jr, C. A., Travers, P., Walport, M. & Shlomchik, M. J. The structure of a typical antibody molecule. Immunobiology: The Immune System in Health and Disease, 5th edition, Garland Science (2001).
Dunbar, J. et al. SAbDab: the structural antibody database. Nucleic Acids Res. 42, D1140–D1146 (2014).
pubmed: 24214988 doi: 10.1093/nar/gkt1043
Yi, C. et al. Comprehensive mapping of binding hot spots of SARS-CoV-2 RBD-specific neutralizing antibodies for tracking immune escape variants. Genome Med. 13, 1–17 (2021).
doi: 10.1186/s13073-021-00985-w
Cao, Y. et al. Omicron escapes the majority of existing SARS-CoV-2 neutralizing antibodies. Nature 602, 657–663 (2022).
pubmed: 35016194 doi: 10.1038/s41586-021-04385-3
Liu, X. et al. Deep geometric representations for modeling effects of mutations on protein-protein binding affinity. PLoS Comput. Biol. 17, e1009452 (2021).
doi: 10.1371/journal.pcbi.1009284
Greaney, A. J., Starr, T. N. & Bloom, J. D. An antibody-escape calculator for mutations to the SARS-CoV-2 receptor-binding domain. Virus evolution 8, veac021 (2022).
Huang, K. Y. A. et al. Structural basis for a conserved neutralization epitope on the receptor-binding domain of SARS-CoV-2. Nat. Commun. 14, 311 (2023).
pubmed: 36658148 pmcid: 9852238 doi: 10.1038/s41467-023-35949-8
Israeli, S. & Louzoun, Y. Single-residue linear and conformational B cell epitopes prediction using random and ESM-2 based projections. Brief. Bioinforma. 25, bbae084 (2024).
doi: 10.1093/bib/bbae084
Menon, A. K. et al. Long-tail learning via logit adjustment. International Conference on Learning Representations. (2021).
Wang, Q. et al. ECA-Net: efficient channel attention for deep convolutional neural networks. Proc. IEEE/CVF Conf. Comput. Vis. Pattern Recognit. pp. 11531–11539, https://doi.org/10.1109/CVPR42600.2020.01155 (2020).
Zhang, Z. & Sabuncu, M. Generalized cross entropy loss for training deep neural networks with noisy labels. Adv. Neural Inf. Process. Syst. 31, 8792–8802 (2018).
Sudre, C. H., Li, W., Vercauteren, T., Ourselin, S. & Cardoso, M. J. Generalised dice overlap as a deep learning loss function for highly unbalanced segmentations. Deep Learn Med Image Anal Multimodel Learn Clin Decis Support 3, 240–248 (2017).
Joyce, J. M. Kullback-leibler divergence. International Encyclopedia of Statistical Science. pp 720–722, https://doi.org/10.1007/978-3-642-04898-2_327 (2011).
Vreven, T. et al. Updates to the integrated protein–protein interaction benchmarks: docking benchmark version 5 and affinity benchmark version 2. J. Mol. Biol. 427, 3031–3041 (2015).
pubmed: 26231283 pmcid: 4677049 doi: 10.1016/j.jmb.2015.07.016
Berman, H. M. et al. The protein data bank. Nucleic Acids Res. 28, 235–242 (2000).
pubmed: 10592235 pmcid: 102472 doi: 10.1093/nar/28.1.235
Raybould, M. I., Kovaltsuk, A., Marks, C. & Deane, C. M. CoV-AbDab: the coronavirus antibody database. Bioinformatics 37, 734–735 (2021).
pubmed: 32805021 doi: 10.1093/bioinformatics/btaa739
Fout, A., Byrd, J., Shariat, B. & Ben-Hur, A. Protein interface prediction using graph convolutional networks. Adv. Neural Inform. Process. Syst. 30, 6533–6542 (2017).
Heinig, M. & Frishman, D. STRIDE: a web server for secondary structure assignment from known atomic coordinates of proteins. Nucleic Acids Res. 32, W500–W502 (2004).
pubmed: 15215436 pmcid: 441567 doi: 10.1093/nar/gkh429
Altschul, S. F. et al. Gapped BLAST and PSI-BLAST: a new generation of protein database search programs. Nucleic Acids Res. 25, 3389–3402 (1997).
pubmed: 9254694 pmcid: 146917 doi: 10.1093/nar/25.17.3389
Bepler, T. & Berger, B. Learning the protein language: evolution, structure, and function. Cell Syst. 12, 654–669 (2021).
pubmed: 34139171 pmcid: 8238390 doi: 10.1016/j.cels.2021.05.017
Lam, F. C. & Longnecker, M. T. A modified Wilcoxon rank sum test for paired data. Biometrika 70, 510–513 (1983).
doi: 10.1093/biomet/70.2.510
Narkhede, S. Understanding AUC-ROC Curve: Towards Data Science 26, 220–227 (2018).
Davis, J. & Goadrich, M. The relationship between Precision-Recall and ROC curves. Proceedings of the 23rd International Conference on Machine Learning. pp 233–240 (2006).
Dai, B. & Bailey-Kellogg, C. Protein interaction interface region prediction by geometric deep learning. Bioinformatics 37, 2580–2588 (2021).
pubmed: 33693581 pmcid: 8428585 doi: 10.1093/bioinformatics/btab154

Auteurs

Chuan Wang (C)

School of Life Sciences, Sun Yat-sen University, Guangzhou, China.
Guangzhou National Laboratory, Guangzhou, China.

Jiangyuan Wang (J)

Guangzhou National Laboratory, Guangzhou, China.

Wenjun Song (W)

Guangzhou National Laboratory, Guangzhou, China.
Institute of Integration of Traditional and Western Medicine, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.

Guanzheng Luo (G)

School of Life Sciences, Sun Yat-sen University, Guangzhou, China. luogzh5@mail.sysu.edu.cn.

Taijiao Jiang (T)

Guangzhou National Laboratory, Guangzhou, China. taijiaobioinfor@ism.cams.cn.
State Key Laboratory of Respiratory Disease, The Key laboratory of Advanced Interdisciplinary Studies Center, the First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China. taijiaobioinfor@ism.cams.cn.

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