(Q53638590)

16 May 2018

title

A steered molecular dynamics mediated hit discovery for histone deacetylases. (English)

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16 May 2018

author

Yi-Ping Phoebe Chen

series ordinal

2

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16 May 2018

author name string

Subha Kalyaanamoorthy

series ordinal

1

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16 May 2018

language of work or name

English

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publication date

1 February 2014

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16 May 2018

Physical Chemistry Chemical Physics

published in

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16 May 2018

volume

16

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16 May 2018

issue

8

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16 May 2018

page(s)

3777-3791

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16 May 2018

The molecular perspective: histone deacetylase

cites work

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Histone-deacetylase inhibitors: novel drugs for the treatment of cancer

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Histone deacetylase inhibitors: from target to clinical trials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Histone deacetylases and cancer: causes and therapies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Histone deacetylase inhibitors: overview and perspectives

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Prospects: histone deacetylase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

The histone deacetylase inhibitor belinostat (PXD101) suppresses bladder cancer cell growth in vitro and in vivo

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

HDAC inhibitor-based therapies and haematological malignancy

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Novel histone deacetylase inhibitors in clinical trials as anti-cancer agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Synthesis and structure-activity relationship of histone deacetylase (HDAC) inhibitors with triazole-linked cap group

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Inside HDAC with HDAC inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Isoform-selective histone deacetylase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Structures of a histone deacetylase homologue bound to the TSA and SAHA inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Zinc chelation with hydroxamate in histone deacetylases modulated by water access to the linker binding channel

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Identifying Novel Type ZBGs and Nonhydroxamate HDAC Inhibitors Through a SVM Based Virtual Screening Approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Identification of ligand features essential for HDACs inhibitors by pharmacophore modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Energy based pharmacophore mapping of HDAC inhibitors against class I HDAC enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Computational identification of novel histone deacetylase inhibitors by docking based QSAR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Dynamic structure-based pharmacophore model development: a new and effective addition in the histone deacetylase 8 (HDAC8) inhibitor discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Pharmacophore modeling and virtual screening studies to design some potential histone deacetylase inhibitors as new leads.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Virtual screening: an endless staircase?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Structure-based drug design to augment hit discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Recognizing pitfalls in virtual screening: a critical review

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Ligand docking to proteins with discrete side-chain flexibility.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

A method for biomolecular structural recognition and docking allowing conformational flexibility

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

"Soft docking": matching of molecular surface cubes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Molecular docking to ensembles of protein structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Virtual screening using molecular simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

How do substrates enter and products exit the buried active site of cytochrome P450cam? 2. Steered molecular dynamics and adiabatic mapping of substrate pathways.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Molecular dynamics study of unbinding of the avidin-biotin complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Single-molecule experiments in vitro and in silico

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Neuraminidase inhibitor R-125489--a promising drug for treating influenza virus: steered molecular dynamics approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Ligand escape pathways and (un)binding free energy calculations for the hexameric insulin-phenol complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

G protein- and agonist-bound serotonin 5-HT2A receptor model activated by steered molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Single-molecule pulling simulations can discern active from inactive enzyme inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Structural snapshots of human HDAC8 provide insights into the class I histone deacetylases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Exploring inhibitor release pathways in histone deacetylases using random acceleration molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

HDAC family: What are the cancer relevant targets?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Scalable molecular dynamics with NAMD

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

On the inhibition of histone deacetylase 8

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Azetidinones as zinc-binding groups to design selective HDAC8 inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Computational studies on the histone deacetylases and the design of selective histone deacetylase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Steered molecular dynamics simulations on the binding of the appendant structure and helix-β2 in domain-swapped human cystatin C dimer

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Inhibition of Histone Deacetylase Class I but not Class II Is Critical for the Sensitization of Leukemic Cells to Tumor Necrosis Factor–Related Apoptosis-Inducing Ligand–Induced Apoptosis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Equilibrium Free Energies from Nonequilibrium Metadynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Discovery of a novel histone deacetylase 8 inhibitor by virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP53511H

21 January 2018

Identifiers

DOI

10.1039/C3CP53511H

1 reference

16 May 2018

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16 May 2018