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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations
BACKGROUND: Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up the drug discovery process. However, use of ligand-based approaches can lead t...
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| Опубликовано в: : | J Cheminform |
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| Главные авторы: | , , , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Springer International Publishing
2017
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5696310/ https://ncbi.nlm.nih.gov/pubmed/29159598 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0243-x |
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