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
  • [21] Simple linear QSAR models based on quantum similarity measures
    Amat, L
    Carbó-Dorca, R
    Ponec, R
    JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (25) : 5169 - 5180
  • [22] Exploring predictive QSAR models using Quantum Topological Molecular Similarity (QTMS) descriptors for toxicity of nitroaromatics to Saccharomyces cerevisiae
    Roy, Kunal
    Popelier, Paul L. A.
    QSAR & COMBINATORIAL SCIENCE, 2008, 27 (08): : 1006 - 1012
  • [23] A general survey of molecular quantum similarity
    Carbo-Dorca, R
    Besalu, E
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 451 (1-2): : 11 - 23
  • [24] Molecular quantum similarity:: Theory and applications
    Bultinck, P
    Gironés, X
    Carbó-Dorca, R
    REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 21, 2005, 21 : 127 - 207
  • [25] Molecular similarity analysis and 3D-QSAR of neonicotinoid insecticides
    Sukekawa, M
    Nakayama, A
    MOLECULAR MODELING AND PREDICTION OF BIOACTIVITY, 2000, : 340 - 341
  • [26] Use of the supermolecule approach to derive molecular similarity descriptors for QSAR analysis
    Cocchi, M
    De Benedetti, PG
    JOURNAL OF MOLECULAR MODELING, 1998, 4 (03) : 113 - 131
  • [27] Use of the Supermolecule Approach to Derive Molecular Similarity Descriptors for QSAR Analysis
    Marina Cocchi
    Pier Giuseppe De Benedetti
    Molecular modeling annual, 1998, 4 : 113 - 131
  • [28] Quantum similarity superposition algorithm (QSSA):: A consistent scheme for molecular alignment and molecular similarity based on quantum chemistry
    Bultinck, P
    Kuppens, T
    Gironé, X
    Carbó-Dorca, R
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (04): : 1143 - 1150
  • [29] QSAR Modelling of Biological Activity in Cannabinoids with Quantum Similarity Combinations of Charge Fitting Schemes and 3D-QSAR
    Navarro-Acosta, Daniela
    Coba-Jimenez, Ludis
    Perez-Gamboa, Alfredo
    Cubillan, Nestor
    Vivas-Reyes, Ricardo
    CHEMISTRY & BIODIVERSITY, 2023, 20 (05)
  • [30] Communications on Quantum Similarity, Part 3: A Geometric-Quantum Similarity Molecular Superposition Algorithm
    Carbo-Dorca, Ramon
    Besalu, Emili
    Dary Mercado, Luz
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (04) : 582 - 599
12345