USE OF SOUND IN VIRTUAL DRUG SCREENING

可视化有助于理解复杂的关系 以及不可能通过查看原始数据来实现的模式。什么时候 努力解决比三维问题更高的问题， 图形方法的局限性变得显而易见。我们继续 致力于将声音整合到用于虚拟药物的程序中 放映。程序对接使用了许多激励方法和算法 在非常大的化合物数据库中搜索可能的化合物 与已知的蛋白质或核酸结构相结合。停靠会生成一个 随后以图形方式检查的结构的数量。我们 已将声音整合到图形筛选程序中，以便 对定义药物/蛋白质相互作用的能量项进行编码。 此程序与Chimera一起运行，并帮助用户理解 在视觉上检查结构时相互作用的能量学。

Visualization facilitates understanding of complex relationships and patterns that is not possible by looking at raw data. When grappling with problems that are higher than 3-dimensional, limitations of graphical approaches become evident. We have continued work on incorporating sound into a program used for virtual drug screening. The program DOCK uses a number of huristics and algorithms to search very large compound databases for likely compounds that will bind to a known protein or nucleic acid structure. DOCK generates a number of structures which are subsequently examined graphically. We have incorporated sound into the graphical screening program, in order to encode energy terms which define the drug/protein interaction. This program runs with Chimera and helps the user to understand the energetics of the interaction while visually examining the structures.