Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach
Abstract Two-dimensional (2D) chemical fingerprints are widely used as binary features for the quantification of structural similarity of chemical compounds, which is an important step in similarity-based virtual screening (VS). Here, using an eigenvalue-based entropy approach, we identified 2D fing...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2021-03-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-021-00506-2 |