In search of simplification:: the use of topological complexity indices to guide retrosynthetic analysis

被引：0
|
作者：
Bertz, SH [1 ]
Rücker, C
机构：
[1] Complex Study Ctr, Mendham, NJ 07945 USA
[2] Univ Bayreuth, Dept Math, D-95440 Bayreuth, Germany
来源：
CROATICA CHEMICA ACTA | 2004年 / 77卷 / 1-2期
关键词：
bicyclo[2.2.1]heptane; complexity indices; disconnections; retrosynthetic analysis; simplification principles; spiro[3.3]heptane; strategic bonds; synthetic analysis; topological indices;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Topological complexity indices N-S, N-T, N-S(lpe), N-T(lpe), twc and wcx are used to rank the one-bond disconnections of bicyclo[2.2.1]heptane, spiro[3.3]heptane and their aza derivatives with respect to the degree of simplification they afford. Selected two-bond disconnections of bicyclo[2.2.1]heptane and its aza derivatives are also evaluated. Simplification principles are derived which are useful for guiding the retrosynthetic analysis of complex target molecules. Comparison with the LHASA rules for strategic bonds reveals a great deal of similarity and some important differences.
引用
收藏
页码：221 / 235
页数：15
相关论文
共 50 条
  • [21] Computational Analysis of topological indices of two Boron Nanotubes
    Young Chel Kwun
    Mobeen Munir
    Waqas Nazeer
    Shazia Rafique
    Shin Min Kang
    Scientific Reports, 8
  • [22] On Physical Analysis of Some Topological Indices for Hydroxychloroquine and Chloroquine
    Ojbag, J.
    Ilmakchi, M.
    POLYCYCLIC AROMATIC COMPOUNDS, 2023, 43 (05) : 4579 - 4593
  • [23] Topological Analysis of PAHs using Irregularity based Indices
    Konsalraj, Julietraja
    Padmanabhan, Venugopal
    Perumal, Chellamani
    BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY, 2022, 12 (03): : 2970 - 2987
  • [24] QSAR analysis of hypoglycemic agents using the topological indices
    Murcia-Soler, M
    Pérez-Giménez, F
    Nalda-Molina, R
    Salabort-Salvador, MT
    García-March, FJ
    Cercós-del-Pozo, RA
    Garrigues, TM
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2001, 41 (05): : 1345 - 1354
  • [25] QSPR Analysis of certain Distance Based Topological Indices
    Shirakol, Shailaja
    Kalyanshetti, Manjula
    Hosamani, Sunilkumar M.
    APPLIED MATHEMATICS AND NONLINEAR SCIENCES, 2019, 4 (02) : 371 - 386
  • [26] Searching by Topological Complexity: Lightweight Neural Architecture Search for Coal and Gangue Classification
    Zhu, Wenbo
    Hu, Yongcong
    Zhu, Zhengjun
    Yeh, Wei-Chang
    Li, Haibing
    Zhang, Zhongbo
    Fu, Weijie
    MATHEMATICS, 2024, 12 (05)
  • [27] Differences in the Use of Search Assistance for Tasks of Varying Complexity
    Capra, Robert
    Arguello, Jaime
    Crescenzi, Anita
    Vardell, Emily
    SIGIR 2015: PROCEEDINGS OF THE 38TH INTERNATIONAL ACM SIGIR CONFERENCE ON RESEARCH AND DEVELOPMENT IN INFORMATION RETRIEVAL, 2015, : 23 - 32
  • [28] The use of topological indices to predict thermodynamic properties of amino acid derivatives
    Safari, Afsaneh
    Shafiei, Fatemeh
    EURASIAN CHEMICAL COMMUNICATION, 2019, 1 (03): : 276 - 289
  • [29] Use of topological indices of polychlorinated biphenyls in structure-retention relationships
    Krawczuk, A
    Voelkel, A
    Lulek, J
    Urbaniak, R
    Szyrwinska, K
    JOURNAL OF CHROMATOGRAPHY A, 2003, 1018 (01) : 63 - 71
  • [30] Complexity analysis of heuristic CSP search algorithms
    Razgon, Igor
    RECENT ADVANCES IN CONSTRAINTS, 2006, 3978 : 88 - 99
12345