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. 2020 Mar 13;11(18):4618–4630. doi: 10.1039/c9sc06240h

Mixtures of molecules used as a test set for the final model.

Mixture 1 Mixture 2 Mixture 3
Component 1 graphic file with name c9sc06240h-u1.jpg graphic file with name c9sc06240h-u2.jpg graphic file with name c9sc06240h-u3.jpg
Component 2 graphic file with name c9sc06240h-u4.jpg graphic file with name c9sc06240h-u5.jpg graphic file with name c9sc06240h-u6.jpg
FGs for component 1 Halide, aromatic Halide, amide Ether, methyl, nitro, amine
FGs for component 2 Aromatic, amide, carboxylic acid Aromatic Halide, aromatic
FGs in mixture Aromatic, carboxylic acid, halide, amide, alkane Aromatic, halide, amide Aromatic, halide, nitro, ether, methyl, amine
Predicted FGs Aromatic, halide, methyl Aromatic, halide Aromatic, halide, amine