Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules
Abstract 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 progr...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2019-02-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-019-0336-9 |