scholarly journals Towards the prediction of non-peptidic epitopes

2021 ◽  
Author(s):  
Paul F. Zierep ◽  
Randi Vita ◽  
Nina Blazeska ◽  
Jason A. Greenbaum ◽  
Bjoern Peters ◽  
...  
Keyword(s):  
High Performance ◽  
Decision Rules ◽  
Cell Epitope ◽  
Epitope Prediction ◽  
Molecular Feature ◽  
Vast Number ◽  
Molecular Features ◽  
Independent Evaluation ◽  
Disease Therapy ◽  
Characteristic Area

In-silico methods for the prediction of epitopes can support and improve workflows for vaccine design, antibody production, and disease therapy. So far, the scope of B cell and T cell epitope prediction has been directed exclusively towards peptidic antigens. Nevertheless, various non-peptidic molecular classes can be recognized by immune cells. These compounds have not been systematically studied yet, and prediction approaches are lacking. The ability to predict the epitope activity of non-peptidic compounds could have vast implications; for example, for immunogenic risk assessment of the vast number of drugs and other xenobiotics. Here we present the first general attempt to predict the epitope activity of non-peptidic compounds using the Immune Epitope Database (IEDB) as a source for positive samples. The molecules stored in the Chemical Entities of Biological Interest (ChEBI) database were chosen as background samples. The molecules were clustered into eight homogeneous molecular groups, and classifiers were built for each cluster with the aim of separating the epitopes from the background. Different molecular feature encoding schemes and machine learning models were compared against each other. For those models where a high performance could be achieved based on simple decision rules, the molecular features were then further investigated. Additionally, the findings were used to build a web server that allows for the immunogenic investigation of non-peptidic molecules (http://tools-staging.iedb.org/np_epitope_predictor). The prediction quality was tested with samples from independent evaluation datasets, and the implemented method received noteworthy Receiver Operating Characteristic-Area Under Curve (ROC-AUC) values, ranging from 0.69-0.96 depending on the molecule cluster.

scholarly journals Design and Development of Lubricating Material Database and Research on Performance Prediction Method of Machine Learning

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Dan Jia ◽  
Haitao Duan ◽  
Shengpeng Zhan ◽  
Yongliang Jin ◽  
Bingxue Cheng ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Performance ◽  
Prediction Method ◽  
Lubricating Oil ◽  
Physical Parameters ◽  
First Principle ◽  
Vast Number ◽  
First Principle Calculation ◽  
Lubricating Material ◽  
Machine Learning Model

AbstractLong developing period and cumbersome evaluation for the lubricating materials performance seriously jeopardize the successful development and application of any database system in tribological field. Such major setback can be solved effectively by implementing approaches with high throughput calculation. However, it often involves with vast number of output files, which are computed on the basis of first principle computation, having different data format from that of their experimental counterparts. Commonly, the input, storage and management of first principle calculation files and their individually test counterparts, implementing fast query and display in the database, adding to the use of physical parameters, as predicted with the performance estimated by first principle approach, may solve such setbacks. Investigation is thus performed for establishing database website specifically for lubricating materials, which satisfies both data: (i) as calculated on the basis of first principles and (ii) as obtained by practical experiment. It further explores preliminarily the likely relationship between calculated physical parameters of lubricating oil and its respectively tribological and anti-oxidative performance as predicted by lubricant machine learning model. Success of the method facilitates in instructing the obtainment of optimal design, preparation and application for any new lubricating material so that accomplishment of high performance is possible.

Molecular features of the hepatitis B virus nucleocapsid T-cell epitope 18-27: Interaction with HLA and T-cell receptor

Hepatology ◽  
1997 ◽  
Vol 26 (4) ◽  
pp. 1027-1034 ◽  
Author(s):  
A Bertoletti ◽  
S Southwood ◽  
R Chesnut ◽  
A Sette ◽  
M Falco ◽  
...  
Keyword(s):  
Hepatitis B Virus ◽  
T Cell ◽  
Hepatitis B ◽  
T Cell Receptor ◽  
Cell Epitope ◽  
Cell Receptor ◽  
T Cell Epitope ◽  
Molecular Features ◽  
B Virus

scholarly journals Data curation to improve the pattern recognition performance of B-cell epitope prediction by support vector machine

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Li Cen Lim ◽  
Yee Ying Lim ◽  
Yee Siew Choong
Keyword(s):  
Pattern Recognition ◽  
Support Vector Machine ◽  
B Cell ◽  
Recognition Performance ◽  
Cell Epitope ◽  
Epitope Prediction ◽  
Support Vector ◽  
B Cell Epitopes ◽  
Prediction Module ◽  
B Cell Epitope

Abstract B-cell epitope will be recognized and attached to the surface of receptors in B-lymphocytes to trigger immune response, thus are the vital elements in the field of epitope-based vaccine design, antibody production and therapeutic development. However, the experimental approaches in mapping epitopes are time consuming and costly. Computational prediction could offer an unbiased preliminary selection to reduce the number of epitopes for experimental validation. The deposited B-cell epitopes in the databases are those with experimentally determined positive/negative peptides and some are ambiguous resulted from different experimental methods. Prior to the development of B-cell epitope prediction module, the available dataset need to be handled with care. In this work, we first pre-processed the B-cell epitope dataset prior to B-cell epitopes prediction based on pattern recognition using support vector machine (SVM). By using only the absolute epitopes and non-epitopes, the datasets were classified into five categories of pathogen and worked on the 6-mers peptide sequences. The pre-processing of the datasets have improved the B-cell epitope prediction performance up to 99.1 % accuracy and showed significant improvement in cross validation results. It could be useful when incorporated with physicochemical propensity ranking in the future for the development of B-cell epitope prediction module.

B Cell Epitope Prediction

2013 ◽  
pp. 63-67
Author(s):  
Yasser EL-Manzalawy ◽  
Vasant Honavar
Keyword(s):  
B Cell ◽  
Cell Epitope ◽  
Epitope Prediction ◽  
B Cell Epitope

scholarly journals INeo-Epp: A novel T-cell HLA class-I immunogenicity or neoantigenic epitope prediction method based on sequence related amino acid features

2019 ◽  
Author(s):  
Guangzhi Wang ◽  
Huihui Wan ◽  
Xingxing Jian ◽  
Yuyu Li ◽  
Jian Ouyang ◽  
...  
Keyword(s):  
Amino Acid ◽  
T Cell ◽  
Antigen Processing ◽  
External Validation ◽  
Cell Epitope ◽  
Epitope Prediction ◽  
Validation Data ◽  
Data Set ◽  
Immunogenic Peptide ◽  
Related Amino Acid

AbstractIn silico T-cell epitope prediction plays an important role in immunization experimental design and vaccine preparation. Currently, most epitope prediction research focuses on peptide processing and presentation, e.g. proteasomal cleavage, transporter associated with antigen processing (TAP) and major histocompatibility complex (MHC) combination. To date, however, the mechanism for immunogenicity of epitopes remains unclear. It is generally agreed upon that T-cell immunogenicity may be influenced by the foreignness, accessibility, molecular weight, molecular structure, molecular conformation, chemical properties and physical properties of target peptides to different degrees. In this work, we tried to combine these factors. Firstly, we collected significant experimental HLA-I T-cell immunogenic peptide data, as well as the potential immunogenic amino acid properties. Several characteristics were extracted, including amino acid physicochemical property of epitope sequence, peptide entropy, eluted ligand likelihood percentile rank (EL rank(%)) score and frequency score for immunogenic peptide. Subsequently, a random forest classifier for T cell immunogenic HLA-I presenting antigen epitopes and neoantigens was constructed. The classification results for the antigen epitopes outperformed the previous research (the optimal AUC=0.81, external validation data set AUC=0.77). As mutational epitopes generated by the coding region contain only the alterations of one or two amino acids, we assume that these characteristics might also be applied to the classification of the endogenic mutational neoepitopes also called ‘neoantigens’. Based on mutation information and sequence related amino acid characteristics, a prediction model of neoantigen was established as well (the optimal AUC=0.78). Further, an easy-to-use web-based tool ‘INeo-Epp’ was developed (available at http://www.biostatistics.online/INeo-Epp/neoantigen.php)for the prediction of human immunogenic antigen epitopes and neoantigen epitopes.

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