VirtualToxLab™ — visualization of binding modes in real-time 3D

Structures were obtained using Alignator and Cheetah, binding affinities calculated with Quasar — Biographics software implemented in the VirtualToxLab™


           
                       
           

Compound Target Affinity (calc.) Affinity (exp.) Toxic potential Toxicity alert Binding mode
Tetrahydrogestrinone androgen receptor 8.8 nM 8.4 nM 0.589 * view
Dibenzo[ah]anthracene aryl hydrocarbon receptor 14 nM 16 nM 0.610 ** view
Diethylstilbestrol estrogen receptor α 0.96 nM 0.23 nM 0.721 *** view
17β-Estradiol estrogen receptor β 4.4 nM 3.9 nM 0.558 * view
Astemizole hERG ion channel 7.5 nM 0.91 nM 0.599 * view
Progesterone progesterone receptor 5.8 nM 3.0 nM 0.578 * currently displayed
Naringenin cytochrome P450 1A2 192 nM 400 nM 0.484 view
Triiodo-L-thyronine thryoid receptor β 890 pM 93 pM 0.552 * view

Rotation: hold the left mouse button and move the mouse to rotate around the x and y axes; to rotate around the z axis, press the [alt] key in addition
Translation: press the [alt] + [ctrl] (or [alt] + [cmd]) keys while moving the mouse
Zooming: press the [shift] key and move the mouse vertically or employ the mouse wheel

Note: to view this 3D-animation, a java runtime environment must be installed (→ download from www.java.com)