RDKit PAINS 4

Created: 2015-10-18 11:30:29 Last updated: 2015-10-18 13:37:54

Download Workflow

Improved Knime (2.12.1) workflow for detection of Pan-Assay Interference Compounds (PAINS) using RDKit nodes. PAINS SMARTS curated by Greg Landrum are used for the substructure searches. These yield 753 hits among the WEHI set of 10,000 compounds. A Total Hits count column is added by the RDKit Substructure Counter node, so no additional aggregation is needed. Structures devoid of PAINS are separated out for further progression, while the PAINS hits can be visually inspected using the RDKit Interactive Table node.

Preview

Run

Not available

Workflow Components

Not available

Information Workflow Type

Information Uploader

Evert Homan

Information License

All versions of this Workflow are licensed under:

Information Version 1 (of 1)

Information Credits (1)

(People/Groups)

Evert Homan

Information Attributions (0)

(Workflows/Files)

None

Information Tags (0)

None

Log in to add Tags

Information Shared with Groups (0)

None

Information Featured In Packs (0)

None

Log in to add to one of your Packs

Information Attributed By (0)

(Workflows/Files)

None

Information Favourited By (1)

sauberns

Information Statistics

1677 viewings

912 downloads

[ see breakdown ]

More

Citations (0)

None

Version History

In chronological order:

RDKit PAINS 4

Created by Evert Homan on Sunday 18 October 2015 11:30:29 (UTC)

Last edited by Evert Homan on Sunday 18 October 2015 13:37:54 (UTC)

Reviews (0)

No reviews yet

Be the first to review!

Comments (0)

View Timeline

No comments yet

Log in to make a comment

Other workflows that use similar services (0)

There are no workflows in myExperiment that use similar services to this Workflow.

Funded by: BioVeL, EPSRC, JISC, Microsoft

Affiliates: myGrid, Taverna, BioCatalogue

About | Privacy | Publications | Contact / Feedback | Mailing List

Icons: Silk icon set 1.3

Copyright © 2007 – 2018 The University of Manchester and University of Southampton