Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds
Abstract Stereochemistry plays a fundamental role in pharmacology. Here, we systematically investigate the relationship between stereoisomerism and bioactivity on over 1 M compounds, finding that a very significant fraction (~ 40%) of spatial isomer pairs show, to some extent, distinct bioactivities...
| 發表在: | Journal of Cheminformatics |
|---|---|
| Main Authors: | , , , , |
| 格式: | Article |
| 語言: | 英语 |
| 出版: |
BMC
2024-06-01
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| 主題: | |
| 在線閱讀: | https://doi.org/10.1186/s13321-024-00867-4 |