(Q34397745)

1 August 2017

title

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification (English)

1 reference

Richard L Marchese Robinson

1 August 2017

1 reference

object named as

Richard L Marchese Robinson

4

0 references

Pedro J. Ballester

object named as

Pedro J Ballester

1

0 references

author name string

Martina Mangold

2

1 reference

1 August 2017

Nigel I Howard

3

1 reference

1 August 2017

Chris Abell

5

1 reference

1 August 2017

Jochen Blumberger

6

1 reference

1 August 2017

John B O Mitchell

7

1 reference

1 August 2017

publication date

29 August 2012

1 reference

Journal of the Royal Society Interface

1 August 2017

published in

1 reference

1 August 2017

volume

9

1 reference

1 August 2017

issue

77

1 reference

1 August 2017

page(s)

3196-3207

1 reference

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase.

1 August 2017

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6 July 2018

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6 July 2018

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6 July 2018

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6 July 2018

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6 July 2018

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6 July 2018

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6 July 2018

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6 July 2018

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Enhancements of screening collections to address areas of unmet medical need: an industry perspective

6 July 2018

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Structures of influenza A proteins and insights into antiviral drug targets.

6 July 2018

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Virtual screening: an endless staircase?

6 July 2018

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6 July 2018

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Binding affinity prediction with property-encoded shape distribution signatures

6 July 2018

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Antibiotics for emerging pathogens

6 July 2018

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Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases

6 July 2018

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Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening.

6 July 2018

1 reference

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Genome dynamics in major bacterial pathogens.

6 July 2018

1 reference

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Identification of a chemical probe for NAADP by virtual screening

6 July 2018

1 reference

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Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors

6 July 2018

1 reference

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Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening

6 July 2018

1 reference

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Rising standards for tuberculosis drug development

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Molecular optimization using computational multi-objective methods

6 July 2018

1 reference

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Design, synthesis, and structural studies on potent biaryl inhibitors of type II dehydroquinases

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Drugs for bad bugs: confronting the challenges of antibacterial discovery

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Innovative lead discovery strategies for tropical diseases

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Hit discovery and hit-to-lead approaches

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Use of computer-assisted prediction of toxic effects of chemical substances

6 July 2018

1 reference

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Statistical practice in high-throughput screening data analysis

6 July 2018

1 reference

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Computational toxicology: heading toward more relevance in drug discovery and development.

6 July 2018

1 reference

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Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes

6 July 2018

1 reference

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Crystal structure of dihydrofolate reductase from Plasmodium vivax: pyrimethamine displacement linked with mutation-induced resistance

6 July 2018

1 reference

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Probing the primary screening efficiency by multiple replicate testing: a quantitative analysis of hit confirmation and false screening results of a biochemical assay

6 July 2018

1 reference

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

6 July 2018

1 reference

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The common aromatic amino acid biosynthesis pathway is essential in Mycobacterium tuberculosis

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

The structure and mechanism of the type II dehydroquinase from Streptomyces coelicolor

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Resisting resistance: new chemical strategies for battling superbugs

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

The two types of 3-dehydroquinase have distinct structures but catalyze the same overall reaction

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3481598

Crystal structures of Helicobacter pylori type II dehydroquinase inhibitor complexes: new directions for inhibitor design

6 July 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Ultrafast shape recognition for similarity search in molecular databases

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

General and targeted statistical potentials for protein-ligand interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Mining free compound databases to identify candidates selected by virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Delivering the power of discovery in large pharmaceutical organizations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1098%2FRSIF.2012.0569

Rational design of new bifunctional inhibitors of type II dehydroquinase

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22933186

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1098/RSIF.2012.0569

1 reference

1 August 2017

1 reference

1 August 2017

1 reference