structuralgenomicsconsortium/cnp9-denvrdrp-chembl

An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database. Please use the link below to view all projects in the READDI-AViDD pipeline.

CNP9-DENVRdrp-VirtualScreen

An SGC Open Chemical Networks Project (number 9) devoted to the DENV Rdrp, focusing specifically on identifying a possible hit in the ChEMBL database.

• For the science background, head to the wiki to check out the living paper that is being written there.

General information

You contribute synthetic chemistry and in return the SGC offers biology. Together we can generate tool compounds to understand biology and validate drug targets to help cure disease. Everything is open, with all content governed by a CC-BY-4.0 licence.

If this sounds interesting, and you agree to the simple RULES, you can get started.

For answers to all the questions you have, go to the FAQs.

If you'd like to contact someone to talk about contributing, then write something in an Issue (see the tab above), which is a good way to communicate openly. (Issues describe what currently needs doing and act as a discussion forum - you need a Github account but it's super easy and not spammy. There's also an email address ([email protected]) you can use to ask questions. You can read more about all this in the "How To" Area

Some of people involved in this CNP:
Professor Matthew Todd, University College London, Head of Chemistry Networks at the SGC - @mattodd
Professor Tim Willson, University of North Carolina Chapel Hill - @tmw20653
Dr Rebecka Isaksson, Univeristy College London, chemistry lead - @RebeckaIsaksson
Dr Peter Brown, University North Carolina Chapel Hill, project manager
Professor Alec Hirsch, Oregon Health & Science Univeristy, biological testing (antiviral assay) Dr Tina Leisner, University North Carolina Chapel Hill, biological testing (protein inhibition)
Dr Jessica Smith, Oregon Health & Science University, biological testing (antiviral assay)
Dr Anwar Hossain, University North Carolina Chapel Hill, compound managment - @ahsgc

Pharma Champion: Vacant.
The Sir James Murray Student Champion: vacant

Other Contributors To Date:

Potential Contributors:

You can see other contributors in the Issues (tab above).

The licence for the content of this project is, unless otherwise stated, and as for all OCN projects, CC-BY-4.0. This means you can do whatever you like with the project content, including making money, provided you cite the project.

This project is part of the SGC's Open Chemistry Networks initiative.

cnp9-denvrdrp-chembl's Issues

Small Tweaks to SSF

Hi @RebeckaIsaksson

Little things for the very nice Story So Far page. Close this issue when done with it.

"This generated a list of 73 compounds that were purchased and tested." Could you please upload somewhere and then link to it? Maybe it's already in the shared filed area. Who did it, and when?

In the Phenotypic Screening bit you've written "[phenotypic assays]" and "[picogreen assay]" which I assume means you know you need some kind of link to an assay protocol (same applies to solubility and aggregation assays further down). Also "1 µL" is 1 uM, etc? For all the evaluations mentioned in this paragraph please link to the relevant data.

Top 12 compounds: Structures and RA numbers are nicely shown, but again we need to think about how we marry this graphical, human-friendly representation (which we need) with machine-readable data.

For the "Return to the phenotypic development" does this mean potentially re-looking at the last compounds you mention, i.e.