Molecular quantum similarity and the fundamentals of QSAR

被引：87
|
作者：
Besalú, E [1 ]
Gironés, X [1 ]
Amat, L [1 ]
Carbó-Dorca, R [1 ]
机构：
[1] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain
来源：
ACCOUNTS OF CHEMICAL RESEARCH | 2002年 / 35卷 / 05期
关键词：
D O I：
10.1021/ar010048x
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples. The practical part, based on the well-known Crammer 31 steroids set, covers approximate quantum similarity calculations, molecular superposition, and statistics. In this way, the reader will find both basic general information and applicability of quantum similarity.
引用
收藏
页码：289 / 295
页数：7
相关论文
共 50 条
  • [1] Application of molecular quantum similarity to QSAR
    Fradera, X
    Amat, L
    Besalu, E
    CarboDorca, R
    QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1997, 16 (01): : 25 - 32
  • [2] Molecular quantum similarity measures as descriptors for quantum QSAR
    Robert, D
    Gironés, X
    Carbó-Dorca, R
    POLYCYCLIC AROMATIC COMPOUNDS, 2000, 19 (1-4) : 51 - 71
  • [3] QSAR models based on quantum topological molecular similarity
    Popelier, P. L. A.
    Smith, P. J.
    EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2006, 41 (07) : 862 - 873
  • [4] Molecular quantum similarity measures as an alternative to log p values in QSAR studies
    Amat, L
    Carbó-Dorca, R
    Ponec, R
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (14) : 1575 - 1583
  • [5] Aromatic Compounds Aquatic Toxicity QSAR Using Molecular Quantum Similarity Measures
    Robert, D.
    Carbó-Dorca, R.
    SAR and QSAR in Environmental Research, 1999, 10 (05): : 401 - 422
  • [6] Aromatic compounds aquatic toxicity QSAR using molecular quantum similarity measures
    Robert, D
    Carbó-Dorca, R
    SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 1999, 10 (05) : 401 - 422
  • [7] Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
    Ramon Carbó-Dorca
    Journal of Mathematical Chemistry, 2000, 27 : 357 - 376
  • [8] Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
    Carbó-Dorca, R
    JOURNAL OF MATHEMATICAL CHEMISTRY, 2000, 27 (04) : 357 - 376
  • [9] Topological quantum similarity measures:: applications in QSAR
    Saliner, AG
    Gironés, X
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 727 (1-3): : 97 - 106
  • [10] QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis
    Kar, S.
    Harding, A. P.
    Roy, K.
    Popelier, P. L. A.
    SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2010, 21 (1-2) : 149 - 168
12345