poli.objective_repository.drd2_docking.register

Implements the DRD2 docking task using the TDC oracles [1].

In this task, the classifier of Olivecrona et al. [2] is used to predict the “bioactivity” of a molecule to the dopamine type 2 receptor. We recommend you cite both references when using this task.

References

[1] Artificial intelligence foundation for therapeutic science.

Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2

[2] Molecular de-novo design through deep reinforcement learning.

Olivecrona, M. et al. (2017). Journal of cheminformatics, 9:48. https://jcheminf.biomedcentral.com/articles/10.1186/s13321-017-0235-x

Classes

DRD2BlackBox([string_representation, ...])	Docking to the dopamine type 2 receptor, using TDC [1] (which in turn uses Olivecrona et al.'s classifier [2])
DRD2ProblemFactory()	Factory class for creating DRD2 docking problems.