Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules

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...

Full description

Bibliographic Details
Main Authors: Patrick J. Ropp, Jesse C. Kaminsky, Sara Yablonski, Jacob D. Durrant
Format: Article
Language:English
Published: BMC 2019-02-01
Series:Journal of Cheminformatics
Subjects:
Ionization
pH
Protonation
Modeling
Virtual screening
Drug discovery
Online Access:http://link.springer.com/article/10.1186/s13321-019-0336-9

Internet

http://link.springer.com/article/10.1186/s13321-019-0336-9

Similar Items