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Comment
. 2020 May 5;59(17):1645-1646.
doi: 10.1021/acs.biochem.0c00278. Epub 2020 Apr 21.

Parsing Molecules for Drug Discovery

Allison S Walker  1 , Gleb Pishchany  1 , Jon Clardy  1
Affiliations
Comment

Parsing Molecules for Drug Discovery

Allison S Walker et al. Biochemistry. .
No abstract available

PubMed Disclaimer

Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Chemprop correctly predicted that halicin could inhibit the growth of E. coli after it was trained on the results of a phenotypic screen. Chemprop makes its predictions using a directed message passing neural network that learns how local features are associated with the ability of a molecule to inhibit the growth of E. coli.
See this image and copyright information in PMC

Comment on

  • A Deep Learning Approach to Antibiotic Discovery.
    Stokes JM, Yang K, Swanson K, Jin W, Cubillos-Ruiz A, Donghia NM, MacNair CR, French S, Carfrae LA, Bloom-Ackermann Z, Tran VM, Chiappino-Pepe A, Badran AH, Andrews IW, Chory EJ, Church GM, Brown ED, Jaakkola TS, Barzilay R, Collins JJ. Stokes JM, et al. Cell. 2020 Feb 20;180(4):688-702.e13. doi: 10.1016/j.cell.2020.01.021. Cell. 2020. PMID: 32084340 Free PMC article.

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