article

Generative Models as an Emerging Paradigm in the Chemical Sciences

Dylan M. Anstine, Olexandr Isayev

J. Am. Chem. Soc. Vol. 145(16) pp. 8736–8750 2023 201 citations

View on Publisher

Highlight

Generative Models as an Emerging Paradigm in the Chemical Sciences.

Keywords

generative models chemical sciences deep learning

Cite This Paper

@article{Anstine2023generative,
  author = {Anstine, Dylan M. and Isayev, Olexandr},
  title = {Generative Models as an Emerging Paradigm in the Chemical Sciences},
  year = {2023},
  journal = {J. Am. Chem. Soc.},
  volume = {145},
  number = {16},
  pages = {8736--8750},
  doi = {10.1021/jacs.2c13467},
  keywords = {generative models, chemical sciences, deep learning},
  researchArea = {generative-ai},
  featured = {true},
  highlight = {Generative Models as an Emerging Paradigm in the Chemical Sciences.},
  citations = {201}
}

Related Publications

2022

cited 74

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

Korshunova M., Huang N., Capuzzi S., Radchenko D. S., Savych O., Moroz Y. S., Wells C. I., Willson T. M., Tropsha A., Isayev O.

Communications Chemistry 5

Generative AIDrug DiscoveryExperiment Automation

AbstractDeep generative neural networks have been used increasingly in computational chemistry for de novo design of molecules with desired properties.

DOI

2022

cited 203

The transformational role of GPU computing and deep learning in drug discovery

Pandey M., Fernandez M., Gentile F., Isayev O., Tropsha A., Stern A. C., Cherkasov A.

Nature Machine Intelligence 4, 211–221

The transformational role of GPU computing and deep learning in drug discovery.

DOI

2021

cited 66

Crowdsourced mapping of unexplored target space of kinase inhibitors

Cichońska A., Ravikumar B., Allaway R. J., Wan F., Park S., Isayev O., Li S., Mason M., Lamb A., Tanoli Z., et al.

Nature Communications 12

Drug Discovery

Abstract Despite decades of intensive search for compounds that modulate the activity of particular protein targets, a large proportion of the human kinome remains as yet undrugged.

DOI

2021

cited 86