Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index.
The CASE (Computer Automated Structure Evaluation) program, with the aid of a geometry index for discriminating cis and trans isomers, has been used to study a set of retinoids tested for teratogenicity in hamsters. CASE identified 8 fragments, the most important representing the non-polar terminus of a retinoid with an additional ring system which introduces some rigidity in the side chain. The geometry index helped to identify relevant fragments with an all-trans configuration and to distinguish them from irrelevant fragments with other configurations.
Klopman
G
G
Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106.
Dimayuga
M L
ML
D000014:Abnormalities, Drug-Induced / Q000209:etiology; D000818:Animals; D003198:Computer Simulation; D006224:Cricetinae; D005260:Female; D008433:Mathematics; D008968:Molecular Conformation; D011247:Pregnancy; D012176:Retinoids / Q000633:toxicity*; D012984:Software; D013329:Structure-Activity Relationship; D013723:Teratogens
D012176:Retinoids; D013723:Teratogens