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Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities
In this study, we developed a novel algorithm to improve the screening performance of an arbitrary docking scoring function by recalibrating the docking score of a query compound based on its structure similarity with a set of training compounds, while the extra computational cost is neglectable. Tw...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7884591/ https://www.ncbi.nlm.nih.gov/pubmed/33588902 http://dx.doi.org/10.1186/s13321-021-00493-4 |