Clustering of small molecules: new perspectives and their impact on natural product lead discovery
The clustering of small molecules is of considerable importance for computer-aided drug discovery and virtual screening applications. The structure of chemical data in appropriate subspaces of the chemical space is relevant to sample datasets in a representative manner, to generate small libraries w...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2024-03-01
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| Series: | Frontiers in Natural Products |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fntpr.2024.1367537/full |