MOLECULAR MODELLING AND DRUG DESIGN BY COMPUTER

分子模拟已被应用于LMC中的各种问题 与药物设计和分子结合抑制有关的 感受器。 蛋白激酶C：甘油二酯作为蛋白激酶竞争性抑制剂的作用 佛波醇对蛋白激酶C的活性部位进行了研究。这个 这类类似物的抑制效果与其分子的关系 现在可以相当可靠地预测形状。 逆转录酶抑制剂。抑制核苷的模型 逆转录酶导致了对分子需求的定义 对于这样的抑制。 三维数据库。利用FCRF Cray开发该数据库 已经被放弃，在超迷你上完成这项工作的方法 美国国立卫生研究院的计算机正在开发中。 酪氨酸激酶。广泛的定量构效关系 潜在的酪氨酸激酶抑制剂的研究已经完成。

Molecular modeling has been applied to a variety of problems in the LMC concerned with drug design and inhibition of binding of molecules to receptors. Protein Kinase C. The role of diacyl glycerols as competitive inhibitors of phorbol for the active site of protein kinase C has been studied. The inhibitory effectiveness of such analogs as a function of their molecular shape can now be predicted fairly reliably. Reverse Transcriptase Inhibitors. Modeling of nucleosides which inhibit reverse transcriptase has led to a definition of the molecular requirements for such inhibition. Three-Dimensional Database. Use of the FCRF CRAY to develop this database has been abandoned and methods for accomplishing this work on a super mini- computer at NIH are under development. Tyrosine Kinase. An extensive quantitative structure-activity relationship study of potential tyrosine kinase inhibitors has been completed.