Computer-Automated Structure Evaluation (CASE) of Retinoids in Teratogenesis Bioassays

Computer-Automated Structure Evaluation (CASE) of Retinoidsin Teratogenesis Bioassays. FRIERSON, M. R., MIELACH, F. A.,AND KOCHHAR, D. M. (1990). Fundam. Appl. Toxicol. 14, 408–428.The potential usefulness of the retinoids, a large group ofsynthetic compounds chemically and structurally related to vitaminA, in the treatment of severe dermatologic diseases and in theprophylaxis and therapy against cancer is severely limited becauseof their potential teratogenicity. CASE analysis of publishedretinoid data from the hamster teratogenic-ity assay and thelimb bud "spot" culture system has targeted the hydrophobicregion of the retinoids as having the greatest effect on therange of potencies studied. In addition, log p's (as calculatedby the CASE program) below a certain value appear to unilaterallyresult in nontera-togenic retinoids in the In vivo hamster assaysystem.