Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models
Abstract This study, focusing on predicting Absorption, Distribution, Metabolism, Excretion, and Toxicology (ADMET) properties, addresses the key challenges of ML models trained using ligand-based representations. We propose a structured approach to data feature selection, taking a step beyond the c...
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| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-07-01
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| Series: | Journal of Cheminformatics |
| Online Access: | https://doi.org/10.1186/s13321-025-01041-0 |
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