poli.objective_repository.gsk3_beta.register

Implements the Glycogen Synthase Kinase 3 Beta (GSK3Beta) task using the TDC oracles [1].

If you use this black box, we recommend citing [1, 2, 3, 4].

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] Multi-objective de novo drug design with conditional graph generative models.

Li, Y., Zhang, L., Liu, Z. Journal of cheminformatics 10.1 (2018).

[3] Multi-objective molecule generation using interpretable substructures.

Jin, Wengong, Regina Barzilay, and Tommi Jaakkola. ICML. 2020. https://people.csail.mit.edu/tommi/papers/JBJ_ICML2020b.pdf

[4] ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.

Jiangming, Sun, et al. Journal of cheminformatics 9.1 (2017).

Classes

GSK3BetaBlackBox([string_representation, ...])	A black box for the Glycogen Synthase Kinase 3 Beta (GSK3Beta) task, using the Therapeutics Data Commons' oracles [1].
GSK3BetaProblemFactory()	A factory for creating Glycogen synthase kinase 3 beta problems.