Target prediction by conformal prediction with ChEMBL data #chemoinformatics #docker #memo

Recently I’m learning conformal prediction and today I used the ready to use model for target prediction which is trained by chembl_24 (little bit old) with lightGBM. ChEMBL team provides nice package. You can get the model as docker image. URL is below.https://github.com/chembl/of_conformalAnd original article is here. https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-018-0325-4 To use the image in your localContinue reading “Target prediction by conformal prediction with ChEMBL data #chemoinformatics #docker #memo”

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