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 programs for calculating these states have notable limitations such as high cost, restrictive licenses, slow execution times, and poor modularity. Here, we present dimorphite-DL 1.0, a fast, accurate, accessible, and modular open-source program for enumerating small-molecule ionization states. Dimorphite-DL uses a straightforward empirical algorithm that leverages substructure searching and draws on a database of experimentally characterized ionizable molecules. We have tested dimorphite-DL using several vers

SUBMITTER: Ropp PJ 

PROVIDER: S-EPMC6689865 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature