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ChAlPred: A Web Server for Prediction of Allergenicity of Chemical Compounds

ChAlPred: A Web Server for Prediction of Allergenicity of Chemical Compounds

来源:bioRxiv_logobioRxiv
英文摘要

Abstract Allergy is the abrupt reaction of the immune system that may occur after the exposure with allergens like protein/peptide or chemical allergens. In past number of methods of have been developed for classifying the protein/peptide based allergen. To the best of our knowledge, there is no method to classify the allergenicity of chemical compound. Here, we have proposed a method named “ChAlPred”, which can be used to fill the gap for predicting the chemical compound that might cause allergy. In this study, we have obtained the dataset of 403 allergen and 1074 non-allergen chemical compounds and used 2D, 3D and FP descriptors to train, test and validate our prediction models. The fingerprint analysis of the dataset indicates that PubChemFP129 and GraphFP1014 are more frequent in the allergenic chemical compounds, whereas KRFP890 is highly present in non-allergenic chemical compounds. Our XGB based model achieved the AUC of 0.89 on validation dataset using 2D descriptors. RF based model has outperformed other classifiers using 3D descriptors (AUC = 0.85), FP descriptors (AUC = 0.92), combined descriptors (AUC = 0.93), and hybrid model (AUC = 0.92) on validation dataset. In addition, we have also reported some FDA-approved drugs like Cefuroxime, Spironolactone, and Tioconazole which can cause the allergic symptoms. A user user-friendly web server named “ChAlPred” has been developed to predict the chemical allergens. It can be easily accessed at https://webs.iiitd.edu.in/raghava/chalpred/.

Raghava Gajendra P. S.、Devi Naorem Leimarembi、Dhall Anjali、Sharma Neelam、Patiyal Sumeet

Department of Computational Biology, Indraprastha Institute of Information TechnologyDepartment of Computational Biology, Indraprastha Institute of Information TechnologyDepartment of Computational Biology, Indraprastha Institute of Information TechnologyDepartment of Computational Biology, Indraprastha Institute of Information TechnologyDepartment of Computational Biology, Indraprastha Institute of Information Technology

10.1101/2021.05.21.445101

医药卫生理论医学研究方法药学生物科学研究方法、生物科学研究技术

Chemical AllergensAllergyMachine LearningPaDELFDA-approved drugsDrugBankIEDBChEBIChemical DescriptorsFingerprints

Raghava Gajendra P. S.,Devi Naorem Leimarembi,Dhall Anjali,Sharma Neelam,Patiyal Sumeet.ChAlPred: A Web Server for Prediction of Allergenicity of Chemical Compounds[EB/OL].(2025-03-28)[2025-08-22].https://www.biorxiv.org/content/10.1101/2021.05.21.445101.点此复制

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