Cargando…

Guiding protein-ligand docking with different experimental NMR-data

Detalles Bibliográficos
Autores principales:	ten Brink, Tim, Onila, Ionut, Mazur, Adam, Korb, Oliver, Möller, Heiko M, Griesinger, Christian, Carlomagno, Teresa, Exner, Thomas E
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2012
Materias:	Poster Presentation
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3341305/ http://dx.doi.org/10.1186/1758-2946-4-S1-P39

Ejemplares similares

The influence of protonation in protein-ligand docking
por: Brink, ten T, et al.
Publicado: (2008)

Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
por: Korb, Oliver, et al.
Publicado: (2008)

Fragment docking supported by NMR shift perturbations
por: Brink, Tim ten, et al.
Publicado: (2014)

A combined combinatorial and pKa-based approach to ligand protonation states
por: ten Brink, Tim, et al.
Publicado: (2010)

The assessment of computationally derived protein ensembles in protein-ligand docking
por: Sander, Barbara, et al.
Publicado: (2012)

An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude
por: Orts, Julien, et al.
Publicado: (2011)

pharmACOphore: multiple flexible ligand alignment based on ant colony optimization
por: Hessler, Gerhard, et al.
Publicado: (2010)

Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
por: Exner, Thomas E, et al.
Publicado: (2014)

Ensemble docking revisited
por: Korb, Oliver, et al.
Publicado: (2010)

Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes
por: Victora, Andrea, et al.
Publicado: (2014)

The protein flexibility in receptor-ligand docking simulations
por: Tristram, Frank
Publicado: (2010)

Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment
por: Roessler, Florian D, et al.
Publicado: (2012)

A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation
por: Meier, Rene, et al.
Publicado: (2008)

A flexible-hydrogen interaction model for protein-ligand docking
por: Henzler, Angela M, et al.
Publicado: (2012)

Development of target-biased scoring functions for protein-ligand docking
por: Scharfe, Michael, et al.
Publicado: (2012)

Automatic docking of a small number of ligands into a large number of binding sites
por: Kos, Alexander
Publicado: (2013)

Structure of a Protein–RNA Complex by Solid‐State NMR Spectroscopy
por: Ahmed, Mumdooh, et al.
Publicado: (2020)

CB-Dock: a web server for cavity detection-guided protein–ligand blind docking
por: Liu, Yang, et al.
Publicado: (2019)

Enhancing NMR derived ensembles with kinetics on multiple timescales
por: Smith, Colin A., et al.
Publicado: (2019)

An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor
por: Khattri, Ram B., et al.
Publicado: (2016)

RNA structure determination by solid-state NMR spectroscopy
por: Marchanka, Alexander, et al.
Publicado: (2015)

Dockomatic - automated ligand creation and docking
por: Bullock, Casey W, et al.
Publicado: (2010)

Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock
por: Cleves, Ann E., et al.
Publicado: (2015)

Nucleic acid–protein interfaces studied by MAS solid-state NMR spectroscopy
por: Aguion, Philipp Innig, et al.
Publicado: (2022)

BcL-xL Conformational Changes upon Fragment Binding Revealed by NMR
por: Aguirre, Clémentine, et al.
Publicado: (2013)

Singlet-filtered NMR spectroscopy
por: Mamone, Salvatore, et al.
Publicado: (2020)

Optimization of protein samples for NMR using thermal shift assays
por: Kozak, Sandra, et al.
Publicado: (2016)

Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
por: Aguirre, Clémentine, et al.
Publicado: (2014)

Rapid access to RNA resonances by proton-detected solid-state NMR at >100 kHz MAS
por: Marchanka, Alexander, et al.
Publicado: (2018)

ParaDockS – an open source framework for molecular docking
por: Pippel, Martin, et al.
Publicado: (2012)

Metal Binding to Sodium Heparin Monitored by Quadrupolar NMR
por: Sieme, Daniel, et al.
Publicado: (2022)

Structure of the K-turn U4 RNA: a combined NMR and SANS study
por: Falb, Melanie, et al.
Publicado: (2010)

Inter-Ligand STD NMR: An Efficient 1D NMR Approach to Probe Relative Orientation of Ligands in a Multi-Subsite Protein Binding Pocket
por: Monaco, Serena, et al.
Publicado: (2022)

Optimal control pulses for the 1.2-GHz (28.2-T) NMR spectrometers
por: Joseph, David, et al.
Publicado: (2023)

Quantum.Ligand.Dock: protein–ligand docking with quantum entanglement refinement on a GPU system
por: Kantardjiev, Alexander A.
Publicado: (2012)

HIGA: A Running History Information Guided Genetic Algorithm for Protein–Ligand Docking
por: Guan, Boxin, et al.
Publicado: (2017)

Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking
por: Li, Chao, et al.
Publicado: (2020)

How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening
por: Sander, Barbara, et al.
Publicado: (2013)

Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation
por: McCabe, Patrick, et al.
Publicado: (2014)

CSAlign and CSAlign-Dock: Structure alignment of ligands considering full flexibility and application to protein–ligand docking
por: Kwon, Sohee, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_bi59v819t0aukk4dl83t5d8aog