scholarly journals Basin-scale predictive models of alluvial architecture: Constraints from the Palaeocene-Eocene, Bighorn Basin, Wyoming, USA

Sedimentology ◽  
2018 ◽  
Vol 66 (2) ◽  
pp. 736-763 ◽  
Author(s):  
Amanda Owen ◽  
Adrian J. Hartley ◽  
Alena Ebinghaus ◽  
Gary S. Weissmann ◽  
Maurício G. M. Santos
Keyword(s):  
Predictive Models ◽  
Bighorn Basin ◽  
Basin Scale ◽  
Alluvial Architecture

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

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