Literature DB >> 12020166

Molecular quantum similarity and the fundamentals of QSAR.

Emili Besalú1, Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca.   

Abstract

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.

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Year:  2002        PMID： 12020166     DOI： 10.1021/ar010048x

Source DB:  PubMed          Journal:  Acc Chem Res        ISSN： 0001-4842            Impact factor:   22.384


  10 in total

1.  Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study.

Authors:  Emili Besalú; Robert Ponec; Jesus Vicente de Julián-Ortiz
Journal:  Mol Divers       Date:  2003       Impact factor: 2.943

2.  Gaussian mapping of chemical fragments in ligand binding sites.

Authors:  Kun Wang; Marta Murcia; Pere Constans; Carlos Pérez; Angel R Ortiz
Journal:  J Comput Aided Mol Des       Date:  2004-02       Impact factor: 3.686

3.  True prediction of lowest observed adverse effect levels.

Authors:  R García-Domenech; J V de Julián-Ortiz; E Besalú
Journal:  Mol Divers       Date:  2006-05-24       Impact factor: 2.943

4.  The continuous molecular fields approach to building 3D-QSAR models.

Authors:  Igor I Baskin; Nelly I Zhokhova
Journal:  J Comput Aided Mol Des       Date:  2013-05-30       Impact factor: 3.686

5.  Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.

Authors:  Alejandro Morales-Bayuelo; Ricardo A Matute; Julio Caballero
Journal:  J Mol Model       Date:  2015-05-28       Impact factor: 1.810

6.  Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).

Authors:  Alejandro Morales-Bayuelo
Journal:  J Mol Model       Date:  2016-06-21       Impact factor: 1.810

7.  Continuous indicator fields: a novel universal type of molecular fields.

Authors:  Gleb V Sitnikov; Nelly I Zhokhova; Yury A Ustynyuk; Alexandre Varnek; Igor I Baskin
Journal:  J Comput Aided Mol Des       Date:  2014-12-02       Impact factor: 3.686

8.  Model for vaccine design by prediction of B-epitopes of IEDB given perturbations in peptide sequence, in vivo process, experimental techniques, and source or host organisms.

Authors:  Humberto González-Díaz; Lázaro G Pérez-Montoto; Florencio M Ubeira
Journal:  J Immunol Res       Date:  2014-01-12       Impact factor: 4.818

9.  BCL::EMAS--enantioselective molecular asymmetry descriptor for 3D-QSAR.

Authors:  Gregory Sliwoski; Edward W Lowe; Mariusz Butkiewicz; Jens Meiler
Journal:  Molecules       Date:  2012-08-20       Impact factor: 4.411

10.  Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling.

Authors:  Samina Kausar; Andre O Falcao
Journal:  Molecules       Date:  2019-04-30       Impact factor: 4.411
  10 in total

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