Figure 1 | Scientific Reports

Figure 1

From: Influence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor

Figure 1

Directional reactive modeling for AhR mediated potency. (A) Comparison between contemporary experimental approaches, quantitative structure–activity relationship (QSAR) and first principles potential toxicity prediction model; (B) Physico-chemical properties of the model compound, chrysene, for the directional reactive factor (DRF); (C) Structural model of aryl hydrocarbon receptor (AhR) with ligand binding sites based on PDB ID: 4F3L and its amino acids sequence which is counted to 107. Net charge of AhR homology (QAhR,net) is determined to + 4.1.

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