Carborane clusters in computational drug design: a comparative docking evaluation using AutoDock, FlexX, Glide, and Surflex (Q41897175)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19449853 AND SRC:MED&resulttype=core&format=json

28 January 2020

title

Carborane clusters in computational drug design: a comparative docking evaluation using AutoDock, FlexX, Glide, and Surflex (English)

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28 January 2020

1

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28 January 2020

author name string

Kiran Mahasenan

2

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28 January 2020

Ryan Pavlovicz

3

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28 January 2020

Chenglong Li

4

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28 January 2020

Werner Tjarks

5

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28 January 2020

publication date

1 June 2009

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Journal of Chemical Information and Modeling

28 January 2020

published in

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28 January 2020

volume

49

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28 January 2020

issue

6

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28 January 2020

page(s)

1581-1589

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Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase.

28 January 2020

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5 June 2018

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

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A critical assessment of docking programs and scoring functions

5 June 2018

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Preparation and biological evaluation of 10B-enriched 3-[5-{2-(2,3-dihydroxyprop-1-yl)-o-carboran-1-yl}pentan-1-yl]thymidine (N5-2OH), a new boron delivery agent for boron neutron capture therapy of brain tumors

5 June 2018

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Hydrophilically enhanced 3-carboranyl thymidine analogues (3CTAs) for boron neutron capture therapy (BNCT) of cancer.

5 June 2018

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m-Carborane bisphenol structure as a pharmacophore for selective estrogen receptor modulators

5 June 2018

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Comparing protein-ligand docking programs is difficult.

5 June 2018

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

5 June 2018

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A critical assessment of boron target compounds for boron neutron capture therapy

5 June 2018

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Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

5 June 2018

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Docking of sulfonamides to carbonic anhydrase II and IV.

5 June 2018

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Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance

5 June 2018

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Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

18 August 2018

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AMBER force field implementation of the boronate function to simulate the inhibition of beta-lactamases by alkyl and aryl boronic acids.

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Design and synthesis of novel androgen receptor antagonists with sterically bulky icosahedral carboranes

18 August 2018

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Structure-Activity study of retinoid agonists bearing substituted dicarba-closo-dodecaborane. Relation between retinoidal activity and conformation of two aromatic nuclei

18 August 2018

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Carbonic anhydrase inhibitors, interaction of boron derivatives with isozymes I and II: a new binding site for hydrophobic inhibitors at the entrance of the active site as shown by docking studies

18 August 2018

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Potent estrogen agonists based on carborane as a hydrophobic skeletal structure. A new medicinal application of boron clusters

18 August 2018

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Docking of hydrophobic ligands with interaction-based matching algorithms

18 August 2018

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18 August 2018

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18 August 2018

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12 December 2020

A convenient method for the computer-aided molecular design of carborane containing compounds

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12 December 2020

Comparative molecular field analysis and comparative molecular similarity indices analysis of boron-containing human thymidine kinase 1 substrates

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12 December 2020

Reagents for astatination of biomolecules. 2. Conjugation of anionic boron cage pendant groups to a protein provides a method for direct labeling that is stable to in vivo deastatination

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12 December 2020

Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds

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12 December 2020

Protein kinase C modulators bearing dicarba-CLOSO-dodecaborane as a hydrophobic pharmacophore

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12 December 2020

The molecular structure of (PSH )(nido-7,8-C2B9H12-) determined by neutron diffraction (PS = proton sponge, 1,8-bis(dimethylamino)naphthalene)

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12 December 2020

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12 December 2020

Modulators of tumor necrosis factor alpha production bearing dicarba-closo-dodecaborane as a hydrophobic pharmacophore

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12 December 2020

Closo-dodecaborate(2-) as a linker for iodination of macromolecules. Aspects on conjugation chemistry and biodistribution

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12 December 2020

Identifiers

DOI

10.1021/CI950031Y

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19449853 AND SRC:MED&resulttype=core&format=json

journals/jcisd/TiwariMPLT09

28 January 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

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28 January 2020

PubMed publication ID

19449853

1 reference