(Q34550084)

3 August 2017

title

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine (English)

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3 August 2017

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research infrastructure

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9

Albert J Kooistra

1 reference

3 August 2017

6

Scott J Lusher

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Lars Ridder

8

Lars Ridder

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Gert Vriend

4

Gerrit Vriend

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Stefan Verhoeven

Stefan Verhoeven

2

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Ross McGuire

Ross McGuire

1

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Chris de Graaf

Chris de Graaf

11

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Tina Ritschel

10

Tina Ritschel

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author name string

Márton Vass

3

1 reference

3 August 2017

Gerrit Vriend

4

1 reference

3 August 2017

Iwan J P de Esch

5

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3 August 2017

Scott J Lusher

6

1 reference

3 August 2017

Rob Leurs

7

1 reference

3 August 2017

Lars Ridder

8

1 reference

3 August 2017

Tina Ritschel

10

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3 August 2017

publication date

26 January 2017

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Journal of Chemical Information and Modeling

3 August 2017

published in

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3 August 2017

volume

57

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3 August 2017

issue

2

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3 August 2017

page(s)

115-121

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describes a project that uses

3 August 2017

PyMOL

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/efetch.fcgi?db=pmc&rettype=xml&id=PMC5342320

cites work

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Function-specific virtual screening for GPCR ligands using a combined scoring method

7 July 2018

1 reference

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KLIFS: a structural kinase-ligand interaction database

7 July 2018

1 reference

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7 July 2018

1 reference

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7 July 2018

1 reference

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A Comprehensive Structural Overview of p38α MAPK in Complex with Type I Inhibitors

7 July 2018

1 reference

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7 July 2018

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Generic GPCR residue numbers - aligning topology maps while minding the gaps

7 July 2018

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7 July 2018

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Data-driven medicinal chemistry in the era of big data

7 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

myChEMBL: a virtual machine implementation of open data and cheminformatics tools

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

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7 July 2018

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KNIME-CDK: Workflow-driven cheminformatics

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

KLIFS: a knowledge-based structural database to navigate kinase-ligand interaction space.

7 July 2018

1 reference

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Polypharmacology - foe or friend?

7 July 2018

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A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design

7 July 2018

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PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery

7 July 2018

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The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space

7 July 2018

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Drug discovery applications for KNIME: an open source data mining platform

7 July 2018

1 reference

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Development of a profiling strategy for metabolic mixtures by combining chromatography and mass spectrometry with cell-based GPCR signaling

7 July 2018

1 reference

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Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors

7 July 2018

1 reference

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7 July 2018

1 reference

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7 July 2018

1 reference

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Extended-connectivity fingerprints

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Fpocket: an open source platform for ligand pocket detection.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

The protein kinase complement of the human genome

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

7 July 2018

The Protein Data Bank

1 reference

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GPCRdb: an information system for G protein-coupled receptors.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Learning from 'big data': compounds and targets.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Pharmacophore fingerprint-based approach to binding site subpocket similarity and its application to bioisostere replacement

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Identification of the human enzymes involved in the oxidative metabolism of dasatinib: an effective approach for determining metabolite formation kinetics

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

Benzimidazolone p38 inhibitors

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5342320

SyGMa: combining expert knowledge and empirical scoring in the prediction of metabolites

27 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28125221

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Discovery of novel hedgehog antagonists from cell-based screening: Isosteric modification of p38 bisamides as potent inhibitors of SMO

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28125221

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/ACS.JCIM.6B00686

1 reference

journals/jcisd/McGuireVVVELLRK17

3 August 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

3 August 2017

1 reference