Antibody Clustering Using a Machine Learning Pipeline that Fuses Genetic, Structural, and Physicochemical Properties

Author(s):  
Louis Papageorgiou ◽  
Dimitris Maroulis ◽  
George P. Chrousos ◽  
Elias Eliopoulos ◽  
Dimitrios Vlachakis
2020 ◽  
Vol 15 (2) ◽  
pp. 121-134 ◽  
Author(s):  
Eunmi Kwon ◽  
Myeongji Cho ◽  
Hayeon Kim ◽  
Hyeon S. Son

Background: The host tropism determinants of influenza virus, which cause changes in the host range and increase the likelihood of interaction with specific hosts, are critical for understanding the infection and propagation of the virus in diverse host species. Methods: Six types of protein sequences of influenza viral strains isolated from three classes of hosts (avian, human, and swine) were obtained. Random forest, naïve Bayes classification, and knearest neighbor algorithms were used for host classification. The Java language was used for sequence analysis programming and identifying host-specific position markers. Results: A machine learning technique was explored to derive the physicochemical properties of amino acids used in host classification and prediction. HA protein was found to play the most important role in determining host tropism of the influenza virus, and the random forest method yielded the highest accuracy in host prediction. Conserved amino acids that exhibited host-specific differences were also selected and verified, and they were found to be useful position markers for host classification. Finally, ANOVA analysis and post-hoc testing revealed that the physicochemical properties of amino acids, comprising protein sequences combined with position markers, differed significantly among hosts. Conclusion: The host tropism determinants and position markers described in this study can be used in related research to classify, identify, and predict the hosts of influenza viruses that are currently susceptible or likely to be infected in the future.


2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Mohamed Nadir Boucherit ◽  
Fahd Arbaoui

Purpose To constitute input data, the authors carried out electrochemical experiments. The authors performed voltammetric scans in a very cathodic potential region. The authors constituted an experimental table where for each experiment we note the current values recorded at a low polarization range and the pitting potential observed in the anodic region. This study aims to concern carbon steel used in a nuclear installation. The properties of the chemical solutions are close to that of the cooling fluid used in the circuit. Design/methodology/approach In a previous study, this paper demonstrated the effectiveness of machine learning in predicting the localized corrosion resistance of a material by considering as input data the physicochemical properties of its environment (Boucherit et al., 2019). With the present study, the authors improve the results by considering as input data, cathodic currents. The reason of such an approach is to have input data that integrate both the surface state of the material and the physicochemical properties of its environment. Findings The experimental table was submitted to two neural networks, namely, a recurrent network and a convolution network. The convolution network gives better pitting potential predictions. Results also prove that the prediction by observing cathodic currents is better than that obtained by considering the physicochemical properties of the solution. Originality/value The originality of the study lies in the use of cathodic currents as input data. These data contain implicit information on both the chemical environment of the material and its surface condition. This approach appears to be more efficient than considering the chemical composition of the solution as input data. The objective of this study remains, at the same time, to seek the optimal neuronal architectures and the best input data.


2018 ◽  
Vol 5 (1) ◽  
pp. 64-71 ◽  
Author(s):  
Matthew R. Findlay ◽  
Daniel N. Freitas ◽  
Maryam Mobed-Miremadi ◽  
Korin E. Wheeler

Proteins encountered in biological and environmental systems bind to engineered nanomaterials (ENMs) to form a protein corona (PC) that alters the surface chemistry, reactivity, and fate of the ENMs.


2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Kohulan Rajan ◽  
Jan-Mathis Hein ◽  
Christoph Steinbeck ◽  
Achim Zielesny

AbstractThe open rich-client Molecule Set Comparator (MSC) application enables a versatile and fast comparison of large molecule sets with a unique inter-set molecule-to-molecule mapping obtained e.g. by molecular-recognition-oriented machine learning approaches. The molecule-to-molecule comparison is based on chemical descriptors obtained with the Chemistry Development Kit (CDK), such as Tanimoto similarities, atom/bond/ring counts or physicochemical properties like logP. The results are summarized and presented graphically by interactive histogram charts that can be examined in detail and exported in publication quality.


2020 ◽  
Vol 56 (82) ◽  
pp. 12407-12410
Author(s):  
Fabian Jirasek ◽  
Robert Bamler ◽  
Stephan Mandt

We present a generic, highly effective approach to combine physical and data-driven prediction methods for physicochemical properties based on Bayesian machine learning and model distillation.


2021 ◽  
Vol 346 ◽  
pp. 128654
Author(s):  
Siti Nurhidayah Sharin ◽  
Muhamad Shirwan Abdullah Sani ◽  
Mohd Azwan Jaafar ◽  
Mohd Hafis Yuswan ◽  
Nur Kartinee Kassim ◽  
...  

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