About: Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies

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About: Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies Goto Sponge NotDistinct Permalink

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scholarly article by Ming Hao et al published 7 March 2011 in Journal of Enzyme Inhibition and Medicinal Chemistry

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в березні 2011 (uk) article scientifique publié en 2011 (fr) scholarly article by Ming Hao et al published 7 March 2011 in Journal of Enzyme Inhibition and Medicinal Chemistry (en)
publication date	wds:Q57415838-D31C0C42-52E5-4459-94FB-05B8A70EB08D
publication date	2011-03-07 00:00:00Z (xsd:dateTime)
cites work	wds:Q57415838-01179084-6F57-46C3-BB25-5E4E7B068FCE wds:Q57415838-077B4E96-2240-4DA2-BD6C-43B9CA7AF9B3 wds:Q57415838-1662E5C5-6970-4C09-B30D-0E0AF2E1D0D5 wds:Q57415838-1EFD2B14-33F9-46FE-AA0F-97BC97D8FC26 wds:Q57415838-24640B74-FE18-4906-BCA2-AF5B3B2CCF67 wds:Q57415838-257D8ACE-1D82-4DD4-9FB0-290A71E5978C wds:Q57415838-34DAA32F-D2C7-4BB0-AA78-2C8CF5978981 wds:Q57415838-42BA5FFA-AE03-4BC7-BA23-41AFD13F1DE6 wds:Q57415838-4730028B-E2A3-4865-8C1E-B5037C7FF126 wds:Q57415838-478D3427-5AF9-4E73-AAFA-4780C1F0E750 wds:Q57415838-49F0E725-FF3A-40AB-81DC-466D48532564 wds:Q57415838-4D9EEC2B-4B90-4613-960D-E4339BA13FBD wds:Q57415838-4F25F419-2A60-48FE-9B93-9521EB1C764C wds:Q57415838-5B93AD8A-45B2-4801-8223-B5EFFCF0CC0D wds:Q57415838-5D64C875-C8A4-4B66-8354-F963627EEE1B wds:Q57415838-609BA1E3-F859-4371-BEBD-44F9FA9209A6 wds:Q57415838-6B110868-936C-44BB-B1E2-9575632E0581 wds:Q57415838-6F4C8594-BFBA-447E-B37E-6ACB85471C33 wds:Q57415838-95C1A95E-633A-4760-A432-E742072CB691 wds:Q57415838-96438666-E821-4FC7-874C-84E654706923 wds:Q57415838-970FAF7A-4099-4019-9A32-4B086DE2764A wds:Q57415838-9B276E9F-F82F-4906-B38B-90BC16DFD05E wds:Q57415838-A71FBAA4-036A-48F1-8792-46F822B56F16 wds:Q57415838-A79378C1-E477-4A65-B33A-512526638D98 wds:Q57415838-AA9FA819-86F8-4102-8E0C-4DC192C88B2E wds:Q57415838-B11E2D68-7980-41AF-92C5-2CAAA870FAD6 wds:Q57415838-B20B0B41-8CBA-456F-A921-D007536E7B95 wds:Q57415838-B6564C50-69D8-4A71-86AC-869800CFAC25 wds:Q57415838-CE59E634-6CBD-493D-8F67-64E33A2B7157 wds:Q57415838-D75E63BA-E866-48F4-8A5F-5C67804D2D7D wds:Q57415838-DC51F82E-CA61-48BA-BC38-A8B0B7EE4198 wds:Q57415838-E3E5A3AC-722A-41B8-B89E-56F098EE3EF4 wds:Q57415838-F312C59E-A3E2-4833-8E1E-B53EDDB17585 wds:Q57415838-F472B705-57A6-4C7C-BFC0-6BB976561445 wds:Q57415838-F9E243C1-CBE9-4E1B-9A0D-793F0980AC5B
cites work	Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA. SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection Molecular dynamics with coupling to an external bath Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search X-ray structure of clotting factor IXa: active site and module structure related to Xase activity and hemophilia B The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses Comparison of simple potential functions for simulating liquid water Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Molecular docking and 3D-QSAR studies on gag peptide analogue inhibitors interacting with human cyclophilin A. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors Beware of q2! Coagulation factor IXa: the relaxed conformation of Tyr99 blocks substrate binding Rational selection of training and test sets for the development of validated QSAR models Studies of benzothiadiazine derivatives as hepatitis C virus NS5B polymerase inhibitors using 3D-QSAR, molecular docking and molecular dynamics On Selection of Training and Test Sets for the Development of Predictive QSAR models 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents Decreased mortality of ischaemic heart disease among carriers of haemophilia 5-Amidinoindoles as dual inhibitors of coagulation factors IXa and Xa. 5-Amidinobenzo[b]thiophenes as dual inhibitors of factors IXa and Xa. Classification of bioaccumulative and non-bioaccumulative chemicals using statistical learning approaches. CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site 3D-QSAR CoMFA and CoMSIA on protein tyrosine phosphatase 1B inhibitors Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors Prediction of PKCθ inhibitory activity using the Random Forest Algorithm Structure based drug design: development of potent and selective factor IXa (FIXa) inhibitors Studies of benzothiophene template as potent factor IXa (FIXa) inhibitors in thrombosis 3D-QSAR studies of heterocyclic quinones with inhibitory activity on vascular smooth muscle cell proliferation using pharmacophore-based alignment Discovery of novel hydroxy pyrazole based factor IXa inhibitor. Three-dimensional quantitative structure-activity relationship analyses of piperidine-based CCR5 receptor antagonists.
author name string	wds:Q57415838-19FCEC5C-B54C-4CE5-AD1C-3F33BD60912D wds:Q57415838-508D1CBA-8A1D-469D-B31B-D84E0A427263 wds:Q57415838-A5037204-B94E-449A-B075-C82030D7A77D
author name string	Yan Li Wei Yang Shu-Wei Zhang
rdfs:label	Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (en) Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (nl)
skos:prefLabel	Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (en) Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (nl)
name	Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (en) Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (nl)
author	wds:Q57415838-6B29750F-4025-40AB-BC0B-1A0A4495B9CA
author	Ming Hao
title	wds:Q57415838-9E51C130-7F4E-4165-B57C-1C974BC91391
title	Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies (en)
page(s)	wds:Q57415838-D0CB75EE-DE1B-4DE6-8860-4FDBD1D48C51
page(s)	792-804
instance of	wds:Q57415838-8B5BD1F8-3B48-42AF-BAA5-48971F322D29
instance of	scholarly article
main subject	wds:Q57415838-6B2F4546-605A-4FD9-8064-A988BD674A79
main subject	thrombosis
PubMed ID	wds:Q57415838-A6251C0E-39B8-4A5F-8C9E-821ED03792C8

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