ChAlPred: A web server for prediction of allergenicity of chemical compounds. (September 2021)

• Record Type: Journal Article
• Authors: Sharma, Neelam; Patiyal, Sumeet; Dhall, Anjali; Devi, Naorem Leimarembi; Raghava, Gajendra P.S.
• Is Part Of: Computers in biology and medicine. Volume 136(2021)
• Publication Date: 2021-09
• Subjects: Chemical allergens -- Allergy -- Machine learning -- PaDEL -- FDA-approved drugs -- DrugBank -- IEDB -- ChEBI -- Chemical descriptors -- Fingerprints; Medicine -- Data processing -- Periodicals; Biology -- Data processing -- Periodicals; 610.285
• DOI: 10.1016/j.compbiomed.2021.104746
• Languages: English
• ISSNs: 0010-4825

Abstract

Abstract: Background : Allergy is the abrupt reaction of the immune system that may occur after the exposure to allergens such as proteins, peptides, or chemicals. In the past, various methods have been generated for predicting allergenicity of proteins and peptides. In contrast, there is no method that can predict allergenic potential of chemicals. In this paper, we described a method ChAlPred developed for predicting chemical allergens as well as for designing chemical analogs with desired allergenicity. Method : In this study, we have used 403 allergenic and 1074 non-allergenic chemical compounds obtained from IEDB database. The PaDEL software was used to compute the molecular descriptors of the chemical compounds to develop different prediction models. All the models were trained and tested on the 80% training data and evaluated on the 20% validation data using the 2D, 3D and FP descriptors. Results : In this study, we have developed different prediction models using several machine learning approaches. It was observed that the Random Forest based model developed using hybrid descriptors performed the best, and achieved the maximum accuracy of 83.39% and AUC of 0.93 on validation dataset. The fingerprint analysis of the dataset indicates that certain chemical fingerprints are more abundant in allergens that include PubChemFP129 and GraphFP1014. We have also predicted allergenicity potential of FDA-approved drugs using our best model and identified the drugs causing allergic symptoms (e.g., Cefuroxime, Spironolactone, Tioconazole). Our results agreed with allergenicity of these drugs reported in literature. Conclusions : To aid the research community, we developed a smart-device compatible web server ChAlPred (https://webs.iiitd.edu.in/raghava/chalpred/ ) that allows to predict and design the chemicals with allergenic properties. Highlights: We have developed a computational tool for the prediction of the allergenicity of chemical compounds. We have used 403 allergenic and 1074 non-allergenic chemical compounds. Prediction of allergenicity potential of FDA-approved drugs. Webserver named "ChAlPred" for predicting and designing allergic chemical compounds.