Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR-Reference-Cited by-同舟云学术

Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR

Published:2016-01-26 Issue:13 Volume:37 Page:1147-1162
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Ginex Tiziana¹,Muñoz-Muriedas Jordi²,Herrero Enric³,Gibert Enric³,Cozzini Pietro¹,Luque F. J.⁴

Affiliation:

1. Dipartimento Di Scienze Degli Alimenti; University of Parma; Parco Area Delle Scienze 59/a Parma 43121 Italy

2. GlaxoSmithKline; Medicines Research Centre; Gunnels Wood Road Stevenage SG1 2NY United Kingdom

3. Pharmacelera, Jordi Girona 1-3, Campus Nord Universitat Politècnica De Catalunya; Edifici K2M Barcelona 08034 Spain

4. Department of Chemical Physics and Institut De Biomedicina (IBUB), Faculty of Pharmacy; University of Barcelona; Av. Prat De La Riba 171 Santa Coloma De Gramenet 08921 Spain

Funder

Ministerio de Economía y Competitividad

Generalitat de Catalunya

Institució Catalana de Recerca i Estudis Avançats

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24305/fullpdf

Reference71 articles.

1. A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships

2. Application of Structure‐Based Alignment Methods for 3D QSAR Analyses

3. 3D-QSAR in Drug Design - A Review

4. Molecular interaction fields in drug discovery: recent advances and future perspectives

5. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

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