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Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules
Small-molecule protonation can promote or discourage protein binding by altering hydrogen-bond, electrostatic, and van-der-Waals interactions. To improve virtual-screen pose and affinity predictions, researchers must account for all major small-molecule ionization states. But existing programs for c...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689865/ https://www.ncbi.nlm.nih.gov/pubmed/30767086 http://dx.doi.org/10.1186/s13321-019-0336-9 |