title: Predicting the toxic potential of drugs and chemicals in silico.
abstract: Based on the 3D structure of the target protein (ERalphabeta, AR, PPARgamma, TRalphabeta, GR; CYP3A4) or a surrogate thereof (AhR), the Biographics Laboratory 3R has generated a series of virtual test kits and validated them against 693 compounds. In a pilot project (ToxDataBase), both existing and new drugs or environmental chemicals can be screened for their endocrine-disrupting potential or the probability to trigger drug-drug interactions in silico. After peer testing (2007-8), it is planned to make the database available on the Internet.
authors.affiliation: Biographics Laboratory 3R, Basel, Switzerland.
authors.forename: Angelo
authors.initials: A
authors.lastname: Vedani
authors.forename: Markus A
authors.initials: MA
authors.lastname: Lill
authors.forename: Max
authors.initials: M
authors.lastname: Dobler
mesh_terms: D000826:Animal Testing Alternatives; D000818:Animals; D051544:Cytochrome P-450 CYP3A / Q000378:metabolism; D004347:Drug Interactions; D064420:Drug-Related Side Effects and Adverse Reactions; D047628:Estrogen Receptor alpha / Q000187:drug effects / Q000378:metabolism; D047629:Estrogen Receptor beta / Q000187:drug effects / Q000378:metabolism; D047495:PPAR gamma / Q000187:drug effects / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D011944:Receptors, Androgen / Q000187:drug effects / Q000378:metabolism; D011965:Receptors, Glucocorticoid / Q000187:drug effects / Q000378:metabolism; D011988:Receptors, Thyroid Hormone / Q000187:drug effects / Q000378:metabolism; D012828:Silicones; D017211:Treatment Failure
chemical_list: D047628:Estrogen Receptor alpha; D047629:Estrogen Receptor beta; D047495:PPAR gamma; D011944:Receptors, Androgen; D011965:Receptors, Glucocorticoid; D011988:Receptors, Thyroid Hormone; D012828:Silicones; D051544:Cytochrome P-450 CYP3A