mattodd
commented
5 years ago Lots of questions! My first suggestions are below but I'd encourage others to chip in.
How will it be decided which compounds to buy/make? I'd suggest we focus this question on specific combinations of protein and hit, to make it clear that we're asking a very specific "second round fragment" question.
How will purchase process work? Who will they be delivered to? Don't know. I would have thought SGC Oxford or Chris Dowson in Warwick. I would offer to do a QC NMR screen, but probably unnecessary?
Where will we physically store any new molecules? Delivery lab?
Who will be responsible for distributing samples? Samples of?
Do we have a defined compound identifier system in place? How will it be implemented? No. I would suggest omurlXXX then batch number. Related.
I assume the first step in the evaluation of new compounds will be fragment screening? I would guess that too.
How will results be distributed? PDB files? Yes, but we need a decent place to put primary data. i.e. an ELN. In the absence of one that is owned by a participant, I might suggest Zenodo. Something openly available and backed up.
What other assays will be used? One for SGC/Diamond.
If there are more assays, we may have to think about how results are stored. I suspect initially we can simply use a Google spreadsheet for sharing. That's work to collate things, but ditto comment above about ELNs. Whatever is open and permanent.
Do we need a repository to store primary data reports? Ditto. Very much yes.
Do you want a Twitter feed? Would be good, but requires an owner, or maybe a group. Would suggest a general open source antibiotics account to include future projects. The handle antibi_OS is available... update Twitter feed now up and running, thanks Chris S.
How will it be decided which compounds to buy/make? How will purchase process work? Who will they be delivered to? Where will we physically store any new molecules? Who will be responsible for distributing samples? Do we have a defined compound identifier system in place? How will it be implemented? I assume the first step in the evaluation of new compounds will be fragment screening? How will results be distributed? PDB files? What other assays will be used? If there are more assays, we may have to think about how results are stored. I suspect initially we can simply use a Google spreadsheet for sharing. Do we need a repository to store primary data reports?
Do you want a Twitter feed?