Fig. 4. Targets for materials extrapolation. The PubChem SARS-CoV-2 clinical trials dataset50 is more widely distributed than the ChEBML training dataset.20 The properties of five molecules in PubChem SARS-CoV clinical trials that deviated from the log P–TPSA distribution of the ChEMBL training dataset were set as extrapolation targets C1 to C5, and the properties of five molecules that deviated from the TPSA–QED distribution were set as extrapolation targets C6 to C10.
