USE OF SOUND IN VIRTUAL DRUG SCREENING

可视化有助于理解复杂的关系 和模式，这是不可能通过看原始数据。 当 解决三维以上的问题， 图形方法的局限性变得明显。 我们继续 致力于将声音整合到一个用于虚拟毒品的程序中， 筛选 程序DOCK使用了许多huristics和算法 在大型化合物数据库中搜索可能会 与已知的蛋白质或核酸结构结合。 DOCK生成一个 随后以图形方式检查的结构的数量。 我们 已经将声音融入到图形筛选程序中， 以编码定义药物/蛋白质相互作用的能量项。 该程序与Chimera一起运行，帮助用户了解 相互作用的能量学，同时目视检查结构。

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.