Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor.
We present a concept for the in silico simulation of adverse effects triggered by drugs and chemicals. The underlying philosophy combines flexible docking (software Yeti) for the identification of the binding mode(s) and 6D-QSAR (software Quasar) for their quantification. The results obtained for 106 diverse molecules binding to the estrogen receptor (q2 = 0.903; p2 = 0.885) suggest that our approach is suitable for the identification of an endocrine-disrupting potential associated with drugs and chemicals.
Vedani
Angelo
A
Biographics Laboratory 3R, Friedensgasse 35, 4056 Basel, Switzerland. admin@biograf.ch
Dobler
Max
M
Lill
Markus A
MA
D001665:Binding Sites; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011960:Receptors, Estrogen / Q000819:agonists* / Q000737:chemistry*; D015262:Xenobiotics / Q000737:chemistry*
D008024:Ligands; D004364:Pharmaceutical Preparations; D011960:Receptors, Estrogen; D015262:Xenobiotics