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...
Main Authors: | Nikolai Schapin, Maciej Majewski, Alejandro Varela-Rial, Carlos Arroniz, Gianni De Fabritiis |
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Format: | Article |
Language: | English |
Published: |
Elsevier
2023-12-01
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Series: | Artificial Intelligence Chemistry |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S2949747723000209 |
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