Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4 - Wikidata - awgldk - TriplyDB

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

http://www.wikidata.org/entity/Q35887252

about

Structure-based discovery of opioid analgesics with reduced side effects.The Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand Recognition Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking Function-specific virtual screening for GPCR ligands using a combined scoring method Ligand pose and orientational sampling in molecular docking The role of experimental and computational structural approaches in 7TM drug discovery.Compound activity prediction using models of binding pockets or ligand properties in 3D.Structure-function of the G protein-coupled receptor superfamily.Anti-HIV small-molecule binding in the peptide subpocket of the CXCR4:CVX15 crystal structure.Molecular modeling and ligand docking for solute carrier (SLC) transporters Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor Limits of ligand selectivity from docking to models: in silico screening for A(1) adenosine receptor antagonists Structural Analysis of Chemokine Receptor-Ligand Interactions.Fragment-based optimization of small molecule CXCL12 inhibitors for antagonizing the CXCL12/CXCR4 interaction.Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor Fragment-based lead discovery on G-protein-coupled receptors.Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.Computational studies to predict or explain G protein coupled receptor polypharmacology Bivalent ligands targeting chemokine receptor dimerization: molecular design and functional studies.Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors.Structure-Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics.A Strategy Combining Differential Low-Throughput Screening and Virtual Screening (DLS-VS) Accelerating the Discovery of new Modulators for the Orphan GPR34 Receptor.Identification of Novel Smoothened Ligands Using Structure-Based Docking.Pocket-based drug design: exploring pocket space The GPCR Network: a large-scale collaboration to determine human GPCR structure and function.Discovery and characterization of novel small-molecule CXCR4 receptor agonists and antagonists Muscarinic receptors as model targets and antitargets for structure-based ligand discovery.SLC Transporters: Structure, Function, and Drug Discovery.Ligand-receptor interaction platforms and their applications for drug discovery.X-ray structural information of GPCRs in drug design: what are the limitations and where do we go?Structure-based and fragment-based GPCR drug discovery.Chemokine receptor modeling: an interdisciplinary approach to drug design.The receptor concept in 3D: from hypothesis and metaphor to GPCR-ligand structures.Combining label-free cell phenotypic profiling with computational approaches for novel drug discovery.Progress toward rationally designed small-molecule peptide and peptidomimetic CXCR4 antagonists.What Do Structures Tell Us About Chemokine Receptor Function and Antagonism?In silico design of novel probes for the atypical opioid receptor MRGPRX2.Identifying ligands at orphan GPCRs: current status using structure-based approaches.

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Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

http://www.wikidata.org/entity/Q35887252

description

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name

Structure-based ligand discove ...... ce of chemokine receptor CXCR4

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Structure-based ligand discove ...... ce of chemokine receptor CXCR4

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Structure-based ligand discove ...... ce of chemokine receptor CXCR4

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PNAS.1120431109

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Proceedings of the National Academy of Sciences of the United States of America

P1476

Structure-based ligand discove ...... ce of chemokine receptor CXCR4

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P2093

Allison K Doak

http://www.w3.org/2001/XMLSchema#string

Brian F Volkman

http://www.w3.org/2001/XMLSchema#string

Brian K Shoichet

http://www.w3.org/2001/XMLSchema#string

Joel Karpiak

http://www.w3.org/2001/XMLSchema#string

Joshua J Ziarek

http://www.w3.org/2001/XMLSchema#string

Michael M Mysinger

http://www.w3.org/2001/XMLSchema#string

Nikolaus Heveker

http://www.w3.org/2001/XMLSchema#string

Stéphanie Gravel

http://www.w3.org/2001/XMLSchema#string

P2860

Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists

Impaired B-lymphopoiesis, myelopoiesis, and derailed cerebellar neuron migration in CXCR4- and SDF-1-deficient mice

Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase

Molecular docking and ligand specificity in fragment-based inhibitor discovery

ZINC--a free database of commercially available compounds for virtual screening

How many drug targets are there?

ChEMBL: a large-scale bioactivity database for drug discovery

Function of the chemokine receptor CXCR4 in haematopoiesis and in cerebellar development

Reaching for high-hanging fruit in drug discovery at protein-protein interfaces

Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists.

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5517-5522

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10.1073/PNAS.1120431109

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14

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109

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2012-03-19T00:00:00Z

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221724201

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22431600

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protein structure

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3325704

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