Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.

scientific article published on 21 August 2017

Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/ACSOMEGA.7B00553
P932PMC publication ID5579542
P698PubMed publication ID28884163

P50authorStephan C SchürerQ41810991
Saurabh MehtaQ57023917
Bryce K AllenQ86771443
P2093author name stringNagi G Ayad
Ernst Schönbrunn
Stuart W J Ember
Jin-Yi Zhu
P2860cites workSelective inhibition of BET bromodomainsQ24301009
MolProbity: all-atom structure validation for macromolecular crystallographyQ24649111
PHENIX: a comprehensive Python-based system for macromolecular structure solutionQ24654617
Computational methods in drug discoveryQ26997089
Suppression of inflammation by a synthetic histone mimicQ27665789
Discovery and characterization of small molecule inhibitors of the BET family bromodomainsQ27667834
Inhibition of BET recruitment to chromatin as an effective treatment for MLL-fusion leukaemiaQ27674674
Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived HitQ27674710
Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole SulfonamidesQ27675917
Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET familyQ27675927
Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual ScreeningQ27680134
Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET BromodomainsQ27680405
RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomainQ27680635
Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase InhibitorsQ27681896
Discovery, Design, and Optimization of Isoxazole Azepine BET InhibitorsQ27684210
Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 BromodomainQ27684285
Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomainsQ27685477
XDSQ27860472
Phasercrystallographic softwareQ27860930
The Protein Data Bank: a computer-based archival file for macromolecular structuresQ27860989
Features and development of CootQ27861079
Drug Discovery Targeting Bromodomain-Containing Protein 4.Q30352390
phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statisticsQ33637477
Folding funnels and binding mechanismsQ33743626
PFI-1, a highly selective protein interaction inhibitor, targeting BET BromodomainsQ34338531
[1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomainsQ34390229
The midpoint method for parallelization of particle simulationsQ34527729
Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computingQ34977641
BET bromodomain proteins are required for glioblastoma cell proliferation.Q35086848
Implications of protein flexibility for drug discoveryQ35167908
Large-Scale Computational Screening Identifies First in Class Multitarget Inhibitor of EGFR Kinase and BRD4.Q36310219
Accurate calculation of the absolute free energy of binding for drug moleculesQ36427764
Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.Q37334404
Bromodomains and their pharmacological inhibitorsQ38185355
Epigenetic pathways and glioblastoma treatment: insights from signaling cascadesQ38257711
Lysine acetylation and cancer: A proteomics perspectiveQ38982023
BET bromodomain inhibition of MYC-amplified medulloblastoma.Q39050679
Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches.Q40466750
Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screeningQ40639078
Monte Carlo loop refinement and virtual screening of the thyroid-stimulating hormone receptor transmembrane domainQ41617618
Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarkingQ42251037
A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4.Q42380933
Relative Binding Free Energy Calculations Applied to Protein Homology ModelsQ48050957
Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.Q51791975
An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual ScreeningQ53394392
Epigenetics and Human Disease.Q55113211
Comparison of Shape-Matching and Docking as Virtual Screening ToolsQ56853909
Structure-based virtual screening of novel, high-affinity BRD4 inhibitorsQ57163250
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force FieldQ86825224
Insight into the key interactions of bromodomain inhibitors based on molecular docking, interaction fingerprinting, molecular dynamics and binding free energy calculationQ86901887
Docking based virtual screening and molecular dynamics study to identify potential monoacylglycerol lipase inhibitorsQ87381077
P433issue8
P304page(s)4760-4771
P577publication date2017-08-21
P1433published inACS OmegaQ27727647
P1476titleIdentification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations
P478volume2

Reverse relations

cites work (P2860)
Q49221491Decoys Selection in Benchmarking Datasets: Overview and Perspectives
Q90516587In silico design and molecular basis for the selectivity of Olinone toward the first over the second bromodomain of BRD4

Search more.