Machine learning small molecule properties in drug discovery

Machine learning small molecule properties in drug discovery

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of properties, including binding affinities, solubility, and A...

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Bibliographic Details
Main Authors: Nikolai Schapin, Maciej Majewski, Alejandro Varela-Rial, Carlos Arroniz, Gianni De Fabritiis
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Artificial Intelligence Chemistry
Subjects:
Molecular property prediction
ADMET prediction models
Binding affinity prediction models
Physicochemical properties prediction models
Computational methods in drug discovery
Online Access:http://www.sciencedirect.com/science/article/pii/S2949747723000209

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http://www.sciencedirect.com/science/article/pii/S2949747723000209

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