ChAIPred: A web server for prediction of allergenicity of chemical compounds

ChAlPred is the first web-based tool developed for the prediction of the allergenic potential of chemical compounds. It is designed to assist researchers in identifying chemical allergens and designing chemical analogs with desired allergenicity, addressing a significant gap in the field of allergy prediction which has historically focused on proteins and peptides. Web Server: https://webs.iiitd.edu.in/raghava/chalpred/ Citation Sharma, N., Patiyal, S., Dhall, A., Devi, N. L., & Raghava, G. P. S. (2021). ChAlPred: A web server for prediction of allergenicity of chemical compounds. Computers in Biology and Medicine, 136, 104746. https://doi.org/10.1016/j.compbiomed.2021.104746 About this Work Allergy is an abrupt immune system reaction that can occur upon exposure to allergens. While many methods exist to predict the allergenicity of proteins and peptides, ChAlPred was developed specifically to predict the allergenic potential of small chemical molecules. This is crucial for drug discovery and safety assessments, as chemical allergens can cause significant adverse reactions. Dataset: The tool was developed using a dataset of 403 allergenic and 1,074 non-allergenic chemical compounds obtained from the IEDB database. Methodology: Molecular descriptors and fingerprints were computed using PaDEL software to develop various machine learning-based prediction models.