De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

2017 ◽  
Vol 53 (14) ◽  
pp. 2272-2274 ◽  
Author(s):  
P. Schneider ◽  
G. Schneider
Keyword(s):  
Machine Learning ◽  
Natural Product ◽  
Target Prediction ◽  
Marine Natural Product ◽  
Machine Learning Method ◽  
Learning Method ◽  
Biochemical Validation ◽  
Anticancer Compound

A machine-learning method led to the discovery of the macromolecular targets of the natural anticancer compound marinopyrrol A.

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

2020 ◽  
Author(s):  
Lewis Mervin ◽  
Avid M. Afzal ◽  
Ola Engkvist ◽  
Andreas Bender
Keyword(s):  
Target Prediction ◽  
Support Vector ◽  
Machine Learning Method ◽  
Learning Method ◽  
Protein Target ◽  
Bioactivity Prediction ◽  
Vector Machines ◽  
Scaling Methods ◽  
Data Points ◽  
Compound Target

In the context of bioactivity prediction, the question of how to calibrate a score produced by a machine learning method into reliable probability of binding to a protein target is not yet satisfactorily addressed. In this study, we compared the performance of three such methods, namely Platt Scaling, Isotonic Regression and Venn-ABERS in calibrating prediction scores for ligand-target prediction comprising the Naïve Bayes, Support Vector Machines and Random Forest algorithms with bioactivity data available at AstraZeneca (40 million data points (compound-target pairs) across 2112 targets). Performance was assessed using Stratified Shuffle Split (SSS) and Leave 20% of Scaffolds Out (L20SO) validation.

Speech Organ Contour Extraction Using Real-Time MRI and Machine Learning Method

2019 ◽  
Author(s):  
Hironori Takemoto ◽  
Tsubasa Goto ◽  
Yuya Hagihara ◽  
Sayaka Hamanaka ◽  
Tatsuya Kitamura ◽  
...  
Keyword(s):  
Machine Learning ◽  
Real Time ◽  
Machine Learning Method ◽  
Learning Method ◽  
Contour Extraction
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