Classification of Substrates and Inhibitors of P-Glycoprotein Using Unsupervised Machine Learning Approach

2005 ◽  
Vol 45 (3) ◽  
pp. 750-757 ◽  
Author(s):  
Yong-Hua Wang ◽  
Yan Li ◽  
Sheng-Li Yang ◽  
Ling Yang
Keyword(s):  
Machine Learning ◽  
Learning Approach ◽  
Unsupervised Machine Learning ◽  
P Glycoprotein ◽  
Machine Learning Approach

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

2017 ◽  
Author(s):  
Sabrina Jaeger ◽  
Simone Fulle ◽  
Samo Turk
Keyword(s):  
Machine Learning ◽  
Language Processing ◽  
Supervised Machine Learning ◽  
Learning Approach ◽  
Learning Approaches ◽  
Unsupervised Machine Learning ◽  
Feature Representations ◽  
Machine Learning Approach ◽  
The Individual ◽  
Vector Representations

Inspired by natural language processing techniques we here introduce Mol2vec which is an unsupervised machine learning approach to learn vector representations of molecular substructures. Similarly, to the Word2vec models where vectors of closely related words are in close proximity in the vector space, Mol2vec learns vector representations of molecular substructures that are pointing in similar directions for chemically related substructures. Compounds can finally be encoded as vectors by summing up vectors of the individual substructures and, for instance, feed into supervised machine learning approaches to predict compound properties. The underlying substructure vector embeddings are obtained by training an unsupervised machine learning approach on a so-called corpus of compounds that consists of all available chemical matter. The resulting Mol2vec model is pre-trained once, yields dense vector representations and overcomes drawbacks of common compound feature representations such as sparseness and bit collisions. The prediction capabilities are demonstrated on several compound property and bioactivity data sets and compared with results obtained for Morgan fingerprints as reference compound representation. Mol2vec can be easily combined with ProtVec, which employs the same Word2vec concept on protein sequences, resulting in a proteochemometric approach that is alignment independent and can be thus also easily used for proteins with low sequence similarities.

scholarly journals A Machine Learning Approach to Study Glycosidase Activities from Bifidobacterium

2021 ◽  
Vol 9 (5) ◽  
pp. 1034
Author(s):  
Carlos Sabater ◽  
Lorena Ruiz ◽  
Abelardo Margolles
Keyword(s):  
Machine Learning ◽  
Supervised Classification ◽  
Machine Learning Algorithms ◽  
Learning Approach ◽  
Human Milk Oligosaccharides ◽  
Future Studies ◽  
High Fiber ◽  
Machine Learning Approach ◽  
Prebiotic Oligosaccharides

This study aimed to recover metagenome-assembled genomes (MAGs) from human fecal samples to characterize the glycosidase profiles of Bifidobacterium species exposed to different prebiotic oligosaccharides (galacto-oligosaccharides, fructo-oligosaccharides and human milk oligosaccharides, HMOs) as well as high-fiber diets. A total of 1806 MAGs were recovered from 487 infant and adult metagenomes. Unsupervised and supervised classification of glycosidases codified in MAGs using machine-learning algorithms allowed establishing characteristic hydrolytic profiles for B. adolescentis, B. bifidum, B. breve, B. longum and B. pseudocatenulatum, yielding classification rates above 90%. Glycosidase families GH5 44, GH32, and GH110 were characteristic of B. bifidum. The presence or absence of GH1, GH2, GH5 and GH20 was characteristic of B. adolescentis, B. breve and B. pseudocatenulatum, while families GH1 and GH30 were relevant in MAGs from B. longum. These characteristic profiles allowed discriminating bifidobacteria regardless of prebiotic exposure. Correlation analysis of glycosidase activities suggests strong associations between glycosidase families comprising HMOs-degrading enzymes, which are often found in MAGs from the same species. Mathematical models here proposed may contribute to a better understanding of the carbohydrate metabolism of some common bifidobacteria species and could be extrapolated to other microorganisms of interest in future studies.

scholarly journals 180 The role of social constructs in placental insufficiency outcomes: an unsupervised machine learning approach

2021 ◽  
Vol 224 (2) ◽  
pp. S121-S122
Author(s):  
Ramamurthy Siripuram ◽  
Nathan R. Blue ◽  
Robert M. Silver ◽  
William A. Grobman ◽  
Uma M. Reddy ◽  
...  
Keyword(s):  
Machine Learning ◽  
Placental Insufficiency ◽  
Learning Approach ◽  
Social Constructs ◽  
Unsupervised Machine Learning ◽  
Machine Learning Approach

scholarly journals Radiomics: a new tool to differentiate adrenocortical adenoma from carcinoma

BJS Open ◽  
2021 ◽  
Vol 5 (1) ◽  
Author(s):  
F Torresan ◽  
F Crimì ◽  
F Ceccato ◽  
F Zavan ◽  
M Barbot ◽  
...  
Keyword(s):  
Machine Learning ◽  
Imaging Techniques ◽  
Second Order ◽  
Learning Approach ◽  
Adrenocortical Adenoma ◽  
Unsupervised Machine Learning ◽  
First Order ◽  
Main Challenge ◽  
Machine Learning Approach ◽  
Adrenocortical Tumours

Abstract Background The main challenge in the management of indeterminate incidentally discovered adrenal tumours is to differentiate benign from malignant lesions. In the absence of clear signs of invasion or metastases, imaging techniques do not always precisely define the nature of the mass. The present pilot study aimed to determine whether radiomics may predict malignancy in adrenocortical tumours. Methods CT images in unenhanced, arterial, and venous phases from 19 patients who had undergone resection of adrenocortical tumours and a cohort who had undergone surveillance for at least 5 years for incidentalomas were reviewed. A volume of interest was drawn for each lesion using dedicated software, and, for each phase, first-order (histogram) and second-order (grey-level colour matrix and run-length matrix) radiological features were extracted. Data were revised by an unsupervised machine learning approach using the K-means clustering technique. Results Of operated patients, nine had non-functional adenoma and 10 carcinoma. There were 11 patients in the surveillance group. Two first-order features in unenhanced CT and one in arterial CT, and 14 second-order parameters in unenhanced and venous CT and 10 second-order features in arterial CT, were able to differentiate adrenocortical carcinoma from adenoma (P < 0.050). After excluding two malignant outliers, the unsupervised machine learning approach correctly predicted malignancy in seven of eight adrenocortical carcinomas in all phases. Conclusion Radiomics with CT texture analysis was able to discriminate malignant from benign adrenocortical tumours, even by an unsupervised machine learning approach, in nearly all patients.

scholarly journals A machine-learning approach for automatic classification of volcanic seismicity at La Soufrière Volcano, Guadeloupe

2020 ◽  
pp. 107151
Author(s):  
Alexis Falcin ◽  
Jean-Philippe Métaxian ◽  
Jérôme Mars ◽  
Éléonore Stutzmann ◽  
Jean-Christophe Komorowski ◽  
...  
Keyword(s):  
Machine Learning ◽  
Automatic Classification ◽  
Learning Approach ◽  
Machine Learning Approach ◽  
Volcanic Seismicity

The Classification of Skateboarding Tricks : A Transfer Learning and Machine Learning Approach

Mekatronika ◽  
2020 ◽  
Vol 2 (2) ◽  
pp. 1-12
Author(s):  
Muhammad Nur Aiman Shapiee ◽  
Muhammad Ar Rahim Ibrahim ◽  
Muhammad Amirul Abdullah ◽  
Rabiu Muazu Musa ◽  
Noor Azuan Abu Osman ◽  
...  
Keyword(s):  
Machine Learning ◽  
Classification Accuracy ◽  
Nearest Neighbor ◽  
Olympic Games ◽  
Learning Approach ◽  
K Nearest Neighbor ◽  
Test Dataset ◽  
Machine Learning Approach ◽  
Competitive Games

The skateboarding scene has arrived at new statures, particularly with its first appearance at the now delayed Tokyo Summer Olympic Games. Hence, attributable to the size of the game in such competitive games, progressed creative appraisal approaches have progressively increased due consideration by pertinent partners, particularly with the enthusiasm of a more goal-based assessment. This study purposes for classifying skateboarding tricks, specifically Frontside 180, Kickflip, Ollie, Nollie Front Shove-it, and Pop Shove-it over the integration of image processing, Trasnfer Learning (TL) to feature extraction enhanced with tradisional Machine Learning (ML) classifier. A male skateboarder performed five tricks every sort of trick consistently and the YI Action camera captured the movement by a range of 1.26 m. Then, the image dataset were features built and extricated by means of  three TL models, and afterward in this manner arranged to utilize by k-Nearest Neighbor (k-NN) classifier. The perception via the initial experiments showed, the MobileNet, NASNetMobile, and NASNetLarge coupled with optimized k-NN classifiers attain a classification accuracy (CA) of 95%, 92% and 90%, respectively on the test dataset. Besides, the result evident from the robustness evaluation showed the MobileNet+k-NN pipeline is more robust as it could provide a decent average CA than other pipelines. It would be demonstrated that the suggested study could characterize the skateboard tricks sufficiently and could, over the long haul, uphold judges decided for giving progressively objective-based decision.

scholarly journals A machine learning approach for identification and classification of symbiotic stars using 2MASS and WISE

2018 ◽  
Vol 483 (4) ◽  
pp. 5077-5104 ◽  
Author(s):  
Stavros Akras ◽  
Marcelo L Leal-Ferreira ◽  
Lizette Guzman-Ramirez ◽  
Gerardo Ramos-Larios
Keyword(s):  
Machine Learning ◽  
Learning Approach ◽  
Symbiotic Stars ◽  
Machine Learning Approach
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