CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation

Sanchez-Garcia R.; Havasi D.; Takács G.; Robinson MC.; Lee A.; von Delft F.; Deane CM.

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CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation

Sanchez-Garcia R., Havasi D., Takács G., Robinson MC., Lee A., von Delft F., Deane CM.

CoPriNet can predict compound prices after being trained on 6M pairs of compounds and prices collected from the Mcule catalogue.

Original publication

DOI

10.1039/d2dd00071g

Type

Journal article

Journal

Digital Discovery

Publisher

Royal Society of Chemistry (RSC)

Publication Date

2023