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Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Macrocycles play an increasing role in drug discovery, but their synthesis is often demanding. Computational tools that suggest macrocyclization based on a known binding mode and that estimate the binding affinity of these macrocycles could have a substantial impact on the medicinal chemistry design...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5725703/ https://www.ncbi.nlm.nih.gov/pubmed/28977738 http://dx.doi.org/10.1002/cmdc.201700478 |