Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding
Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in the dataset, rather than identifying favourable...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
BioMed Central
2023
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