Cargando…

The XChemExplorer graphical workflow tool for routine or large-scale protein–ligand structure determination

XChemExplorer (XCE) is a data-management and workflow tool to support large-scale simultaneous analysis of protein–ligand complexes during structure-based ligand discovery (SBLD). The user interfaces of established crystallographic software packages such as CCP4 [Winn et al. (2011 ▸), Acta Cryst. D...

Descripción completa

Detalles Bibliográficos
Autores principales:	Krojer, Tobias, Talon, Romain, Pearce, Nicholas, Collins, Patrick, Douangamath, Alice, Brandao-Neto, Jose, Dias, Alexandre, Marsden, Brian, von Delft, Frank
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	International Union of Crystallography 2017
Materias:	Research Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5349439/ https://www.ncbi.nlm.nih.gov/pubmed/28291762 http://dx.doi.org/10.1107/S2059798316020234

Ejemplares similares

Gentle, fast and effective crystal soaking by acoustic dispensing
por: Collins, Patrick M., et al.
Publicado: (2017)

Proper modelling of ligand binding requires an ensemble of bound and unbound states
por: Pearce, Nicholas M., et al.
Publicado: (2017)

A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density
por: Pearce, Nicholas M., et al.
Publicado: (2017)

A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain
por: Cox, Oakley B., et al.
Publicado: (2016)

Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites
por: Pearce, Nicholas M., et al.
Publicado: (2017)

Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies
por: Pearce, Nicholas M., et al.
Publicado: (2022)

Assessment of radiation damage behaviour in a large collection of empirically optimized datasets highlights the importance of unmeasured complicating effects
por: Krojer, Tobias, et al.
Publicado: (2011)

The low-cost Shifter microscope stage transforms the speed and robustness of protein crystal harvesting
por: Wright, Nathan David, et al.
Publicado: (2021)

Sequanix: a dynamic graphical interface for Snakemake workflows
por: Desvillechabrol, Dimitri, et al.
Publicado: (2018)

ImmunoNodes – graphical development of complex immunoinformatics workflows
por: Schubert, Benjamin, et al.
Publicado: (2017)

Squeezing the most from every crystal: the fine details of data collection
por: Krojer, Tobias, et al.
Publicado: (2013)

Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B
por: Skaist Mehlman, Tamar, et al.
Publicado: (2023)

Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease
por: Godoy, Andre Schutzer, et al.
Publicado: (2023)

Routine Digital Pathology Workflow: The Catania Experience
por: Fraggetta, Filippo, et al.
Publicado: (2017)

Next Generation Sequence Analysis and Computational Genomics Using Graphical Pipeline Workflows
por: Torri, Federica, et al.
Publicado: (2012)

Graphical Workflow System for Modification Calling by Machine Learning of Reverse Transcription Signatures
por: Schmidt, Lukas, et al.
Publicado: (2019)

Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
por: Newman, Joseph A., et al.
Publicado: (2021)

Synthesis and Demonstration of the Biological Relevance of sp(3)‐rich Scaffolds Distantly Related to Natural Product Frameworks
por: Foley, Daniel J., et al.
Publicado: (2017)

SYRMEP Tomo Project: a graphical user interface for customizing CT reconstruction workflows
por: Brun, Francesco, et al.
Publicado: (2017)

A graphical, interactive and GPU-enabled workflow to process long-read sequencing data
por: Reddy, Shishir, et al.
Publicado: (2021)

Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split‐washer‐type mechanism for substrate unfolding
por: Stach, Lasse, et al.
Publicado: (2019)

Integration der strukturierten Befundung in den radiologischen Routine-Workflow
por: Kim, Su Hwan, et al.
Publicado: (2021)

An overview of heavy-atom derivatization of protein crystals
por: Pike, Ashley C. W., et al.
Publicado: (2016)

Diagnosis of Helicobacter pylori Infection in a Routine Testing Workflow: Effect of Bacterial Load and Virulence Factors
por: Gastli, Nabil, et al.
Publicado: (2021)

TRITON: a graphical tool for ligand-binding protein engineering
por: Prokop, Martin, et al.
Publicado: (2008)

A Practical Bioinformatics Workflow for Routine Analysis of Bacterial WGS Data
por: Atxaerandio-Landa, Aitor, et al.
Publicado: (2022)

WONKA: objective novel complex analysis for ensembles of protein–ligand structures
por: Bradley, A. R., et al.
Publicado: (2015)

Acquiring multiple slices in a single breath-hold. Is it practical for routine workflow?
por: Wage, Ricardo, et al.
Publicado: (2009)

Novel Starting Points for Human Glycolate Oxidase Inhibitors, Revealed by Crystallography-Based Fragment Screening
por: Mackinnon, Sabrina R., et al.
Publicado: (2022)

Integration of mathematical model predictions into routine workflows to support clinical decision making in haematology
por: Hoffmann, Katja, et al.
Publicado: (2020)

A Standardized and Reproducible Workflow for Membrane Glass Slides in Routine Histology and Spatial Proteomics
por: Nordmann, Thierry M., et al.
Publicado: (2023)

Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16
por: Dixon-Clarke, Sarah E., et al.
Publicado: (2017)

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
por: Baker, Lisa M., et al.
Publicado: (2020)

Identifying Small‐Molecule Binding Sites for Epigenetic Proteins at Domain–Domain Interfaces
por: Bowkett, David, et al.
Publicado: (2018)

Automated Workflow for Somatic and Germline Next Generation Sequencing Analysis in Routine Clinical Cancer Diagnostics
por: Muscarella, Lucia Anna, et al.
Publicado: (2019)

Validation of Non-Invasive Preimplantation Genetic Screening Using a Routine IVF Laboratory Workflow
por: Tsai, Ni-Chin, et al.
Publicado: (2022)

P638: DECISION SUPPORT IN THE CLINICAL ROUTINE FOR RAPID AND RELIABLE DIAGNOSTIC WORKFLOWS WITH THE HEMA.TO PLATFORM
por: Miermans, Karsten, et al.
Publicado: (2023)

The Graphic
Publicado: (1873)

In crystallo-screening for discovery of human norovirus 3C-like protease inhibitors
por: Guo, Jingxu, et al.
Publicado: (2020)

Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors
por: Osipov, Evgenii M., et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_1m210ra0e6621pmme90dlrjq9q