Dataset for discovering new hypertension small molecules using machine learning-aided computational fragment-based design

Dataset for discovering new hypertension small molecules using machine learning-aided computational fragment-based design

This dataset demonstrates the use of computational fragmentation-based and machine learning-aided drug discovery to generate new lead molecules for the treatment of hypertension. Specifically, the focus is on agents targeting the renin-angiotensin-aldosterone system (RAAS), commonly classified as An...

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Bibliographic Details
Main Authors: Odifentse Mapula-e Lehasa, Uche A.K. Chude-Okonkwo
Format: Article
Language:English
Published: Elsevier 2024-08-01
Series:Data in Brief
Subjects:
Fragment-based drug discovery
High blood pressure
Renin-angiotensin-aldosterone system
Angiotensin-converting enzyme inhibitor
Angiotensin II receptor blockers
K-Means clustering
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340924006449

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http://www.sciencedirect.com/science/article/pii/S2352340924006449

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