Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina - Wikidata - wikimedia - TriplyDB

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

http://www.wikidata.org/entity/Q28475016

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X-ray structure of a CDP-alcohol phosphatidyltransferase membrane enzyme and insights into its catalytic mechanism Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets istar: a web platform for large-scale protein-ligand docking Todralazine protects zebrafish from lethal effects of ionizing radiation: role of hematopoietic cell expansion Dietary α-eleostearic acid ameliorates experimental inflammatory bowel disease in mice by activating peroxisome proliferator-activated receptor-γ Inhibition of Paracoccidioides lutzii Pb01 isocitrate lyase by the natural compound argentilactone and its semi-synthetic derivatives Comparative analyses of lipoprotein lipase, hepatic lipase, and endothelial lipase, and their binding properties with known inhibitors.Prediction of ligand binding using an approach designed to accommodate diversity in protein-ligand interactions First identification of small-molecule inhibitors of Pontin by combining virtual screening and enzymatic assay.Sequence specific binding of beta carboline alkaloid harmalol with deoxyribonucleotides: binding heterogeneity, conformational, thermodynamic and cytotoxic aspects.ReFlexIn: a flexible receptor protein-ligand docking scheme evaluated on HIV-1 protease Binding modes of peptidomimetics designed to inhibit STAT3.Homology Model Versus X-ray Structure in Receptor-based Drug Design: A Retrospective Analysis with the Dopamine D3 Receptor.Identification and characterization of novel small-molecule inhibitors against hepatitis delta virus replication by using docking strategies.1001 Ways to run AutoDock Vina for virtual screening Novel inhibitor discovery against aromatase through virtual screening and molecular dynamic simulation: a computational approach in drug design Combined 3D-QSAR modeling and molecular docking study on multi-acting quinazoline derivatives as HER2 kinase inhibitors.Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.Rational prediction with molecular dynamics for hit identification Berry and Citrus Phenolic Compounds Inhibit Dipeptidyl Peptidase IV: Implications in Diabetes Management New functional aspects of the atypical protein tyrosine phosphatase VHZ.Herb-target interaction network analysis helps to disclose molecular mechanism of traditional Chinese medicine.LIBSA--a method for the determination of ligand-binding preference to allosteric sites on receptor ensembles Computational allosteric ligand binding site identification on Ras proteins.Receptor-ligand molecular docking.Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.DNA/protein interaction and cytotoxic activity of imidazole terpyridine derived Cu(II)/Zn(II) metal complexes.Phosphodiesterase-1 Inhibitory Activity of Two Flavonoids Isolated from Pistacia integerrima J. L. Stewart Galls.Eugenol exhibits anti-virulence properties by competitively binding to quorum sensing receptors.Docking small peptides remains a great challenge: an assessment using AutoDock Vina.Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method.Docking analysis of verteporfin with YAP WW domain.A novel inhibitor of Mammalian triosephosphate isomerase found by an in silico approach.In silico predictive model to determine vector-mediated transport properties for the blood-brain barrier choline transporter.Multilevel Parallelization of AutoDock 4.2.Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors.Targeting DNA Repair through Podophyllotoxin and Rutin Formulation in Hematopoietic Radioprotection: An in Silico, in Vitro, and in Vivo Study.Molecular docking studies of disubstituted diaryl diselenides as mammalian δ-aminolevulinic acid dehydratase enzyme inhibitors.Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work.

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P2860

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

http://www.wikidata.org/entity/Q28475016

description

2010 nî lūn-bûn

@nan

2010 թուականի Օգոստոսին հրատարակուած գիտական յօդուած

@hyw

2010 թվականի օգոստոսին հրատարակված գիտական հոդված

@hy

2010年の論文

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2010年論文

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2010年論文

@zh-hant

2010年論文

@zh-hk

2010年論文

@zh-mo

2010年論文

@zh-tw

2010年论文

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name

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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type

label

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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prefLabel

Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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JOURNAL.PONE.0011955

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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina

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Bruce E Torbett

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Christian Ayeni

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Sebastian Breuer

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P2860

The Protein Data Bank

The Blue Obelisk-interoperability in chemical informatics

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Automatic generation of 3D-atomic coordinates for organic molecules

Development and validation of a genetic algorithm for flexible docking

The use of differential scanning fluorimetry to detect ligand interactions that promote protein stability

A semiempirical free energy force field with charge-based desolvation

Python: a programming language for software integration and development

Thermofluor-based high-throughput stability optimization of proteins for structural studies

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scholarly article

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10.1371/JOURNAL.PONE.0011955

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