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Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
[Image: see text] Conformational flexibility is a major determinant of the properties of macrocycles and other drugs in beyond rule of 5 (bRo5) space. Prediction of conformations is essential for design of drugs in this space, and we have evaluated three tools for conformational sampling of a set of...
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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2018
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6173504/ https://ncbi.nlm.nih.gov/pubmed/30320271 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.8b01379 |
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