(Q36088906)

12 August 2017

title

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries (English)

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12 August 2017

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2

Rajarshi Guha

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author name string

Simon Saubern

series ordinal

1

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12 August 2017

Rajarshi Guha

series ordinal

2

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12 August 2017

Jonathan B Baell

series ordinal

3

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12 August 2017

publication date

4 August 2011

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12 August 2017

published in

Molecular Informatics

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12 August 2017

volume

30

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12 August 2017

issue

10

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12 August 2017

page(s)

847-850

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New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

12 August 2017

cites work

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https://api.crossref.org/works/10.1002%2FMINF.201100076

Apparent activity in high-throughput screening: origins of compound-dependent assay interference

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Cheminformatics approaches to analyze diversity in compound screening libraries.

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Probing the probes: fitness factors for small molecule tools

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Design of a high fragment efficiency library by molecular graph theory

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Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

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Growing PAINS in academic drug discovery

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Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

21 January 2018

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False positives in the early stages of drug discovery

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100076

The Blue Obelisk-interoperability in chemical informatics

21 January 2018

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

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100076

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

21 January 2018

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Using bioinformatics to predict the functional impact of SNVs

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5 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201100076

Identifiers

DOI

10.1002/MINF.201100076

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12 August 2017

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