Fig. 6: Structure-activity relationship (SAR) analysis of OmniMol in real-world case study. | Nature Communications

Fig. 6: Structure-activity relationship (SAR) analysis of OmniMol in real-world case study.

From: Unified and explainable molecular representation learning for imperfectly annotated data from the hypergraph view

Fig. 6

OmniMol demonstrates the capability to identify key structural features relevant for optimization across four critical ADMET-P properties. Attention weights are represented by color intensity, with darker colors indicating higher attention values. Red circles highlight key modification sites. Abbreviations and symbols: pIC50 = the negative log of the IC50 value when converted to molar, F = oral bioavailability, B/P = Brain-to-Plasma Concentration Ratio, MDCK-MDR1 = Madine-Darby Canine Kidney - Multidrug Resistance Protein 1, ER = efflux ratio, hERG = human Ether-á-go-go-Related Gene, this refers to hERG inhibition, F30% = oral bioavailability at 30%, BBBP = Blood-Brain Barrier Permeability, Pgp-sub = P-glycoprotein substrate, ADMET-P = absorption, distribution, metabolism, excretion, toxicity, and physicochemical.

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