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Abstract Facing the continuous emergence of new psychoactive substances (NPS) and their threat to public health, more effective methods for NPS prediction and identification are critical. In this study, the pharmacological affinity fingerprints ( Ph-fp ) of NPS compounds were predicted by Random Forest classification models using bioactivity data from the ChEMBL database. The binary Ph-fp is the vector consisting of a compound’s activity against a list of molecular targets reported to be responsible for the pharmacological effects of NPS. Their performance in similarity searching and unsupervised clustering was assessed and compared to 2D structure fingerprints Morgan and MACCS (1024-bits ECFP4 and 166-bits SMARTS-based MACCS implementation of RDKit). The performance in retrieving compounds according to their pharmacological categorizations is influenced by the predicted active assay counts in Ph-fp and the choice of similarity metric. Overall, the comparative unsupervised clustering analysis suggests the use of a classification model with Morgan fingerprints as input for the construction of Ph-fp . This combination gives satisfactory clustering performance based on external and internal clustering validation indices.
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Clustering of Global Magnetospheric Observations
Abstract The use of supervised methods in space science have demonstrated powerful capability in classification tasks, but purely unsupervised methods have been less utilized for the classification of spacecraft observations. We use a combination of unsupervised methods, being principal component analysis, Self‐Organizing Maps, and hierarchical agglomerative clustering, to classify THEMIS and MMS observations as having occurred in the magnetosphere, magnetosheath, or the solar wind. The resulting classification are validated visually by analyzing the distribution of classifications and studying individual time series as well as by comparison to the labeled data set of a previous model, against which ours has an accuracy of 99.4. The model has a variety of applications beyond region classification such as deeper hierarchical analysis, magnetopause and bow shock crossing identification, and identification of bursty bulk flows, hot flow anomalies, and foreshock bubbles.
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- Award ID(s):
- 1919310
- PAR ID:
- 10561367
- Publisher / Repository:
- AGU
- Date Published:
- Journal Name:
- Journal of Geophysical Research: Machine Learning and Computation
- Volume:
- 1
- Issue:
- 4
- ISSN:
- 2993-5210
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript
- Journal Article:
- https://doi.org/10.1029/2024JH000221
