Literature DB >> 15916421

Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor.

Angelo Vedani1, Max Dobler, Markus A Lill.   

Abstract

We present a concept for the in silico simulation of adverse effects triggered by drugs and chemicals. The underlying philosophy combines flexible docking (software Yeti) for the identification of the binding mode(s) and 6D-QSAR (software Quasar) for their quantification. The results obtained for 106 diverse molecules binding to the estrogen receptor (q2 = 0.903; p2 = 0.885) suggest that our approach is suitable for the identification of an endocrine-disrupting potential associated with drugs and chemicals.

Entities:  

Mesh：

Substances：

Year:  2005        PMID： 15916421     DOI： 10.1021/jm050185q

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  18 in total

1.  A comprehensive analysis of the thermodynamic events involved in ligand-receptor binding using CoRIA and its variants.

Authors:  Jitender Verma; Vijay M Khedkar; Arati S Prabhu; Santosh A Khedkar; Alpeshkumar K Malde; Evans C Coutinho
Journal:  J Comput Aided Mol Des       Date:  2008-01-25       Impact factor: 3.686

2.  Persistence and dioxin-like toxicity of carbazole and chlorocarbazoles in soil.

Authors:  John Mumbo; Bernhard Henkelmann; Ahmed Abdelaziz; Gerd Pfister; Nghia Nguyen; Reiner Schroll; Jean Charles Munch; Karl-Werner Schramm
Journal:  Environ Sci Pollut Res Int       Date:  2014-08-21       Impact factor: 4.223

3.  Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions.

Authors:  Kyaw-Zeyar Myint; Lirong Wang; Qin Tong; Xiang-Qun Xie
Journal:  Mol Pharm       Date:  2012-08-31       Impact factor: 4.939

4.  Computational ligand-based rational design: Role of conformational sampling and force fields in model development.

Authors:  Jihyun Shim; Alexander D Mackerell
Journal:  Medchemcomm       Date:  2011-05       Impact factor: 3.597

Review 5.  Recent advances in fragment-based QSAR and multi-dimensional QSAR methods.

Authors:  Kyaw Zeyar Myint; Xiang-Qun Xie
Journal:  Int J Mol Sci       Date:  2010-10-08       Impact factor: 5.923

6.  In Silico Design and Evaluation of Carboxylesterase Inhibitors.

Authors:  Shana V Stoddard; Xiaozhen Yu; Philip M Potter; Randy M Wadkins
Journal:  J Pest Sci (2004)       Date:  2010       Impact factor: 5.918

7.  Improved, selective, human intestinal carboxylesterase inhibitors designed to modulate 7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin (Irinotecan; CPT-11) toxicity.

Authors:  Latorya D Hicks; Janice L Hyatt; Shana Stoddard; Lyudmila Tsurkan; Carol C Edwards; Randy M Wadkins; Philip M Potter
Journal:  J Med Chem       Date:  2009-06-25       Impact factor: 7.446

8.  Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators.

Authors:  Tomasz Magdziarz; Pawel Mazur; Jaroslaw Polanski
Journal:  J Mol Model       Date:  2008-10-21       Impact factor: 1.810

9.  Exploring the substructural space of indole-3-carboxamide derivatives binding to renin: a novel active-site spatial partitioning approach.

Authors:  Tao Jing; Jian Feng; Yumei Zuo; Boli Ran; Jianping Liu; Guoxiang He
Journal:  J Mol Model       Date:  2012-05-16       Impact factor: 1.810

10.  Dual activities of odorants on olfactory and nuclear hormone receptors.

Authors:  Horst Pick; Sylvain Etter; Olivia Baud; Ralf Schmauder; Lorenza Bordoli; Torsten Schwede; Horst Vogel
Journal:  J Biol Chem       Date:  2009-09-01       Impact factor: 5.157
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.