poli.objective_repository.dockstring.register

Dockstring objective factory and function.

This module implements and registers a black box objective function (and a repository) for dockstring [1], which is a simple API for assessing the docking score of a small molecule to a given protein.

References

[1] “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.”

García-Ortegón, Miguel, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, and Sergio Bacallado. Journal of Chemical Information and Modeling 62, no. 15 (August 8, 2022): 3486-3502. https://doi.org/10.1021/acs.jcim.1c01334.

Classes

DockstringBlackBox(target_name[, ...])	Black box implementation for the Dockstring problem.
DockstringProblemFactory()	Problem factory for the Dockstring problem.