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
  • [31] Application of molecular similarity analysis in 3D-QSAR of neonicotinoid insecticides
    Sukekawa, M
    Nakayama, A
    JOURNAL OF PESTICIDE SCIENCE, 1999, 24 (01): : 38 - 43
  • [32] Molecular quantum similarity of enantiomers: Seubstituted allenes
    Janssens, Sara
    Boon, Greet
    Geerlings, Paul
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (29): : 9267 - 9272
  • [33] Molecular quantum similarity analysis of estrogenic activity
    Saliner, AG
    Amat, L
    Carbó-Dorca, R
    Schultz, TW
    Cronin, MTD
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (04): : 1166 - 1176
  • [34] Quantum similarity and discrete representation of molecular sets
    Dary Mercado, Luz
    Carbo-Dorca, Ramon
    JOURNAL OF MATHEMATICAL CHEMISTRY, 2011, 49 (08) : 1558 - 1572
  • [35] Quantum similarity approach to the characterization of molecular chirality
    Mezey, PG
    Ponec, R
    Amat, L
    Carbó-Dorca, R
    ENANTIOMER, 1999, 4 (05): : 371 - 378
  • [36] Quantum similarity and discrete representation of molecular sets
    Luz Dary Mercado
    Ramon Carbó-Dorca
    Journal of Mathematical Chemistry, 2011, 49 : 1558 - 1572
  • [37] Generalized Population Analysis and molecular quantum similarity for molecular aromaticity
    Bultinck, P.
    Carbo-Dorca, R.
    Ponec, R.
    Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B, 2005, 4A-4B : 1236 - 1239
  • [38] Local Indices for Similarity Analysis (LISA)-A 3D-QSAR Formalism Based on Local Molecular Similarity
    Verma, Jitender
    Malde, Alpeshkumar
    Khedkar, Santosh
    Iyer, Radhakrishnan
    Coutinho, Evans
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (12) : 2695 - 2707
  • [39] Topological quantum similarity indices and their use in QSAR:: Application to several families of antimalarial compounds
    Besalú, E
    Gallegos, A
    Carbó-Dorca, R
    MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2001, (44) : 41 - 64
  • [40] Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds
    Paukku, Y.
    Hill, G.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (05) : 1343 - 1352
12345