A HIGH PERFORMANCE STRUCTURE ELUCIDATION SYSTEM

描述：(申请人的描述)对结构的说明 常规方法可能很耗时，特别是在高度复杂的情况下 源自天然来源的官能化化合物。这台计算机提供 大幅提高工作效率的机会。SESAMI是第一个 生成、全面的计划旨在直接减少集体 未知物质的光谱性质，最好是单一分子结构， 而是不超过一小部分结构，这在本质上是详尽的 (即，没有其他同样兼容的结构)。提高工作效率 无论是哪种方式都能实现。在后一种情况下，可选结构的集合 是化学家的起点，而且这项任务很容易完成，因为 有经验的化学家精通于从 在为数不多的替代方案中。虽然自然生成的化合物 通常达到1000道尔顿或更多的分子量，SESAMI的成功 很大程度上仅限于500道尔顿以下的化合物。该项目的目标是 第二代程序能够常规地解释 分子量可达1000道尔顿的化合物。由于计算性的 对结构解析的要求随着增加呈几何级数增加 分子量方面，需要进行重大改进：大幅增加 光谱解释程序的输出的信息内容，以及 显著提高了结构生成的效率。私下里 和公共资助的研发实验室，需要 以计算机为基础的工具，以提高生产率，阐明 广谱有机化合物的结构从未像现在这样宏大， 特别是在药物开发中，从天然化合物中分离出复杂的化合物 消息来源越来越引起人们的兴趣。

DESCRIPTION: (Applicant's description) The elucidation of structure by conventional means can be time-consuming, especially with the complex highly functionalized compounds derived from natural sources. The computer offers opportunities for substantially greater productivity. SESAMI is a first generation, comprehensive program designed to directly reduce the collective spectral properties of an unknown, preferably to a single molecular structure, but to not more than a small number of structures which is exhaustive in nature (I.e., there is no other equally compatible structure). Enhanced productivity is achieved either way. In the latter case, the set of alternative structures is the starting point for the chemist and the assignment is readily make, since experienced chemists are proficient at identifying a correct structure from among a small number of alternatives. Although naturally occurring compounds commonly reach molecular weights of 1000 daltons or more, SESAMI's success has been largely limited to compounds up to 500 daltons. The project goal is a second generation program capable of routinely elucidating the structure of compounds with molecular weights up to 1000 daltons. Since the computational requirements of structure elucidation increase geometrically with increasing molecular weight, major improvements are required: substantial increases in the information content of the output of the spectrum interpretation programs, and significant increases in the efficiency of structure generation. In privately and publicly funded research and development laboratories, the need for computer-based tools to augment productivity in the elucidation of the structure of a broad spectrum of organic compounds has never been greater, particularly in drug discovery where complex compounds isolated form natural sources are of increasing interest.