Klopman G, Dimayuga M L
Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106.
J Comput Aided Mol Des. 1990 Jun;4(2):117-30. doi: 10.1007/BF00125314.
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.
CASE（计算机自动结构评估）程序借助用于区分顺式和反式异构体的几何指数，已被用于研究一组在仓鼠中进行致畸性测试的类视黄醇。CASE识别出8个片段，其中最重要的片段代表类视黄醇的非极性末端，带有一个额外的环系统，该环系统在侧链中引入了一定的刚性。几何指数有助于识别具有全反式构型的相关片段，并将它们与具有其他构型的无关片段区分开来。
