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References

Key references for the CHEESE platform.

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  • Bolcato, Giovanni, Esther Heid, and Jonas Boström. "On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods." Journal of Chemical Information and Modeling 62.6 (2022): 1388-1398.
  • Huang, Kexin, et al. "Therapeutics data commons: Machine learning datasets and tasks for drug discovery and development." arXiv preprint arXiv:2102.09548 (2021).
  • Sterling, Teague, and John J. Irwin. "ZINC 15 – ligand discovery for everyone." Journal of Chemical Information and Modeling 55.11 (2015): 2324-2337.

Benchmarks & Property Prediction

ADMET property prediction on the TDC benchmarks and evaluation of CHEESE search against state-of-the-art methods.