美国开发出一种计算机自动化结构评估仪(CASE),用来探究和预测生物活性化合物可能的结构与作用的相互关系。它可以很有效地替代用动物作毒性试验。计算机中首先输入结构及各种参考分子的巳知生物活性,以找出对某种特定生物特性(比如致癌性)有关的结构特点。若要对一个未知活性的化合物作出评价,计算机首先可将该化合物分解成相互交盖的线状碎片,每一碎片最多可容纳12个原子。然后,对其数 The United States has developed a Computerized Automated Structural Evaluator (CASE) to explore and predict the possible structure and interaction of bioactive compounds. It can be a very effective alternative to using animal for toxicity test. The computer first enters the known biological activity of the structure and various reference molecules to find structural features associated with a particular biological property, such as carcinogenicity. To evaluate a compound of unknown activity, the computer first breaks down the compound into linear pieces that intersect with each other, and each piece holds up to 12 atoms. Then, its number