STRUCTURE BASED DRUG DESIGN FOR TX OF PARASITIC VIRAL DIS: AIDS ENZYME STRUCT

我们正在使用交互式分子图形设备 可在计算机图形实验室查看和模拟艾滋病 酶的结构和比较潜在的分子适合与活性 网站. 这是一个非常庞大的数据库。 的目标 一项研究是开发新的抑制艾滋病病毒的化学制剂 RT. 其目的是抑制酶的建设艾滋病毒的DNA， 尽可能多的位置，尽可能有效。 这些 计算机研究将帮助我们设计新的酶抑制剂， 评估我们成功候选人的行为模式。 潜在 抑制剂已确定的计算机和测试对 病毒（RT）。 成功的计算机建模研究使我们能够 减少待合成的潜在抑制剂的数量， 测试，节省大量的时间，精力和金钱。

We are using the interactive molecular graphics facilities available at the Computer Graphics Laboratory to view and model AIDS enzyme structures and compare potential molecular fits with active sites. This utilizes a very large data base. The goal of the research is to develop new chemical agents for the inhibition of HIV RT. The aims are to inhibit the enzyme which builds HIV DNA in as many positions as possible and as effectively as possible. These computer studies will assist us in designing new enzyme inhibitors and assessing the mode of action of our successful candidates. Potential inhibitors have been identified by the computer and tested against the retorvirus (RT). The successful computer modeling studies llow us to reduce the number of potential inhibitors to be synthesized and tested, saving much time, effort and money.