scholarly journals Machine Learning Predicted Redox Conditions in the Glacial Aquifer System, Northern Continental United States

2021 ◽  
Vol 57 (4) ◽  
Author(s):  
M. L. Erickson ◽  
S. M. Elliott ◽  
C. J. Brown ◽  
P. E. Stackelberg ◽  
K. M. Ransom ◽  
...  
Keyword(s):  
United States ◽  
Machine Learning ◽  
Redox Conditions ◽  
Aquifer System

scholarly journals Descriptors of Cytochrome Inhibitors and Useful Machine Learning Based Methods for the Design of Safer Drugs

2021 ◽  
Vol 14 (5) ◽  
pp. 472
Author(s):  
Tyler C. Beck ◽  
Kyle R. Beck ◽  
Jordan Morningstar ◽  
Menny M. Benjamin ◽  
Russell A. Norris
Keyword(s):  
United States ◽  
Machine Learning ◽  
Drug Interactions ◽  
The United States ◽  
Structural Features ◽  
Physiochemical Properties ◽  
Drug Dosing ◽  
Therapeutic Outcomes ◽  
Cyp Inhibition ◽  
Cyp Inhibitors

Roughly 2.8% of annual hospitalizations are a result of adverse drug interactions in the United States, representing more than 245,000 hospitalizations. Drug–drug interactions commonly arise from major cytochrome P450 (CYP) inhibition. Various approaches are routinely employed in order to reduce the incidence of adverse interactions, such as altering drug dosing schemes and/or minimizing the number of drugs prescribed; however, often, a reduction in the number of medications cannot be achieved without impacting therapeutic outcomes. Nearly 80% of drugs fail in development due to pharmacokinetic issues, outlining the importance of examining cytochrome interactions during preclinical drug design. In this review, we examined the physiochemical and structural properties of small molecule inhibitors of CYPs 3A4, 2D6, 2C19, 2C9, and 1A2. Although CYP inhibitors tend to have distinct physiochemical properties and structural features, these descriptors alone are insufficient to predict major cytochrome inhibition probability and affinity. Machine learning based in silico approaches may be employed as a more robust and accurate way of predicting CYP inhibition. These various approaches are highlighted in the review.

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