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A New Effective Algorithm for the Unambiguous Identification of the Stereochemical Characteristics of Compounds During Their Registration in Databases

机译：一种新的有效识别化合物在数据库中注册过程中立体化学特征的算法

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摘要

A new effective algorithm for handling of geometry at chiral centers for the processing of stereochemical structures during their unambiguous registration in databases was designed, programmed and implemented. The chemical and mathematical reasoning behind the algorithm are discussed in detail. Its advantages- in comparison to the methods used so far - are illustrated for the manual as well as for the computer-assisted assignment of stereodescriptors based on the CIP ranking procedure.

机译：设计，编程和实现了一种新的有效算法，用于处理手性中心的几何结构，以便在数据库中明确注册立体化学结构时进行处理。详细讨论了该算法背后的化学和数学推理。与迄今为止使用的方法相比，它的优点已在手册以及基于CIP排名程序的计算机辅助的立体声描述符分配中得到了说明。

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期刊名称 Molecules
作者
T. Cieplak; J.L. Wisniewski;
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作者单位

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年(卷),期 2001(6),11
年度 2001
页码 915–926
总页数 12
原文格式 PDF
正文语种
中图分类分子生物学;
关键词
Stereochemistry CIP Stereodescriptors Determinant algorithm Chirality;

机译：立体化学;CIP;立体描述符;行列式算法;手性;

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专利

1. Algorithms for effective querying of compound graph-based pathway databases [J] . Ugur Dogrusoz, Ahmet Cetintas, Emek Demir, BMC Bioinformatics . 2009,第1期

机译：有效查询基于复合图的途径数据库的算法
2. Toward Creation of a Universal NMR Database for the Stereochemical Assignment of Acyclic Compounds: The Case of Two Contiguous Propionate Units [J] . Yoshihisa Kobayashi, Jinhwa Lee, Kenichi Tezuka, Organic letters . 1999,第13期

机译：建立无核化合物的立体化学分配的通用NMR数据库：两个连续的丙酸酯单元的情况
3. Toward Creation of a Universal NMR Database for the Stereochemical Assignment of Acyclic Compounds: Proof of Concept [J] . Jinhwa Lee, Yoshihisa Kobayashi, Kenichi Tezuka, Organic letters . 1999,第13期

机译：致力于为无环化合物的立体化学分配建立通用NMR数据库：概念验证
4. A NOVEL LABELED METABOLOMICS WORKFLOW APPLYING ISOTOPE RATIO OUTLIER ANALYSIS (IROA) AND SWATH ACQUISITION FOR UNAMBIGUOUS COMPOUND IDENTIFICATION [C] . Papan Cyrus, Chris Beecher, Felice A. de Jong, International Mass Spectrometry Conference . 2018

机译：一种新型标记的代谢组工作流程，应用同位素比率异常分析（IROA）和用于明确的化合物识别的SWATH获取
5. Computational Mass Spectrometry: Algorithms for Identification of Peptides not Present in Protein Databases . [D] . Ng, Julio. 2011

机译：计算质谱：用于识别蛋白质数据库中不存在的肽的算法。
6. Algorithms for effective querying of compound graph-based pathway databases [O] . Ugur Dogrusoz, Ahmet Cetintas, Emek Demir, 2009

机译：基于复合图的路径数据库的有效查询算法
7. A New Effective Algorithm for the Unambiguous Identification of the Stereochemical Characteristics of Compounds During Their Registration in Databases [O] . J. L. Wisniewski, T. Cieplak 2001

机译：一种新的有效识别化合物在化学品登记过程中立体化学特征的有效算法
8. Verification of Single-Peptide Protein Identifications by the Application of Complementary Database Search Algorithms. [R] . Rohrbough, J. G., Breci, L., Merchant, N., 2005

机译：应用互补数据库搜索算法验证单肽蛋白鉴定。

A New Effective Algorithm for the Unambiguous Identification of the Stereochemical Characteristics of Compounds During Their Registration in Databases

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