TCR-Pred: A new web-application for prediction of epitope and MHC specificity for CDR3 TCR sequences using molecular fragment descriptors.

The search for the relationships between CDR3 TCR sequences and epitopes or MHC types is a challenging task in modern immunology. We propose a new approach to develop the classification models of structure-activity relationships (SAR) using molecular fragment descriptors MNA (Multilevel Neighbourhoods of Atoms) to represent CDR3 TCR sequences and the naïve Bayes classifier algorithm. We have created the freely available TCR-Pred web application (https://way2drug.com/TCR-pred/) to predict the interactions between α chain CDR3 TCR sequences and 116 epitopes or 25 MHC types, as well as the interactions between β chain CDR3 TCR sequences and 202 epitopes or 28 MHC types. The TCR-Pred web application is based on the data (more 250 000 unique CDR3 TCR sequences) from VDJdb, McPAS-TCR, and IEDB databases and the proposed approach. The average AUC values of the prediction accuracy calculated using a 20-fold cross-validation procedure varies from 0.857 to 0.884. The created web application may be useful in studies related with T-cell profiling based on CDR3 TCR sequences.