Experimental (from [27]) and <i>in silico</i> (computed) dissociation constants for the selected compounds with respect to rat AR binding site.

<p>ΔG-MD: binding free energy computed through molecular docking.</p

Experimental (from literature) and <i>in silico</i> (computed) dissociation constants for the three endogenous tested hormones.

<p>DS: Docking Score; ΔG-LM: binding free energy computed through low-mode molecular dynamics simulations; ΔG-MD: binding free energy computed through molecular docking; K_i: dissociation constant computed from molecular docking data.</p

Molecular surface of the binding site and filling dummy atoms in the zebrafish AR LBD model, side (A) and top (B) view.

<p>Molecular surface of the binding site and filling dummy atoms in the zebrafish AR LBD model, side (A) and top (B) view.</p

Hazard evaluation pipeline for putative androgen disruptors.

<p>Step 1: database production; step 2: <i>in silico</i> binding assay; step 3 <i>in vitro</i> binding assay for the selected dataset; step 4: <i>in vitro</i> activity assays only for the high affinity molecules (positive hits); and identification of agonist (α = 1), partial agonist (1<α<0) and antagonist (α = 0) activity.</p

Molecular docking validation dataset and RMSD values between the co-crystallized and the docked ligands.

<p>Molecular docking validation dataset and RMSD values between the co-crystallized and the docked ligands.</p

AR LBD and binding site RMSD values, computed for α-carbons and for whole residues of the three selected receptors.

<p>AR LBD and binding site RMSD values, computed for α-carbons and for whole residues of the three selected receptors.</p

Binding site features for each of the three selected receptors.

<p><i>Size</i> indicates the number of alpha spheres comprising the site. <i>PLB</i> is the Propensity for Ligand Binding score for the contact residues. <i>Hyd</i> indicates the number of hydrophobic contact atoms in the receptor. <i>Side</i> indicates the number of sidechain contact atoms in the receptor.</p