(Q34104969)

31 July 2017

title

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors (English)

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31 July 2017

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Georgiana Surpateanu

1

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31 July 2017

Bogdan I Iorga

series ordinal

2

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31 July 2017

publication date

17 December 2011

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Journal of Computer - Aided Molecular Design

31 July 2017

published in

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31 July 2017

volume

26

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31 July 2017

issue

5

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31 July 2017

page(s)

595-601

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Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide

31 July 2017

cites work

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The multiple roles of computational chemistry in fragment-based drug design

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21 January 2018

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Binding-site assessment by virtual fragment screening

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21 January 2018

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Lessons for fragment library design: analysis of output from multiple screening campaigns

21 January 2018

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Virtual screening using protein-ligand docking: avoiding artificial enrichment.

21 January 2018

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Molecular docking and ligand specificity in fragment-based inhibitor discovery

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Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring

21 January 2018

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Docking performance of fragments and druglike compounds.

21 January 2018

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21 January 2018

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21 January 2018

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Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition

21 January 2018

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Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors

21 January 2018

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Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties

21 January 2018

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Oxyanion-mediated inhibition of serine proteases

21 January 2018

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Structural binding evidence of the trypanocidal drugs berenil and pentacarinate active principles to a serine protease model

21 January 2018

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Understanding protein-ligand interactions: the price of protein flexibility

21 January 2018

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A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site

21 January 2018

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X-ray crystallographic analyses of complexes between bovine beta-trypsin and Schiff base copper(II) or iron(III) chelates

21 January 2018

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Structure of the complex of trypsin with a highly potent synthetic inhibitor at 0.97 A resolution

21 January 2018

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Improved protein-ligand docking using GOLD

21 January 2018

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In silico fragment-based discovery of DPP-IV S1 pocket binders

21 January 2018

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12 December 2020

Challenges of fragment screening

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12 December 2020

Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin

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12 December 2020

Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-directed Serine Protease Inhibitors

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12 December 2020

Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes

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12 December 2020

In silico docking and scoring of fragments

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12 December 2020

10.1007/S10822-011-9526-X

Identifiers

DOI

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journals/jcamd/SurpateanuI12

31 July 2017

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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