Limits of Prediction for Machine Learning in Drug Discovery
In drug discovery, molecules are optimized towards desired properties. In this context, machine learning is used for extrapolation in drug discovery projects. The limits of extrapolation for regression models are known. However, a systematic analysis of the effectiveness of extrapolation in drug dis...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-03-01
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| Series: | Frontiers in Pharmacology |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphar.2022.832120/full |