ADMET screening

Hi, I saw from the COVID_Moonshot twitter that you’re doing extensive ADMET on these fragments- any chance you could elaborate?

Great to be collecting this data, but personally I’d suggest that it’s a bit early to be getting ADMET on fragment hits.
Fine if the CRO are providing this pro bono but I wouldn’t spend any hard-earned funds on it yet. If they are not doing it pro bono there are some very friendly pharma companies who may be interested in running this pro bono…happy to put you in contact with some of our collaborators who do this on some of our opensource projects (our = DNDi)

I’d at least wait until you’ve got some binders down in the sub-uM efficacy level before getting too serious about ADME. Certainly would advise against triage or elimination of fragment hits based on ADMET outcomes - don’t underestimate the ability of med chemists to take compunds with poor ADME and tune them into componuds with good ADME - we’ve been doing it for decades :wink: Conversely it’s perfectly normal for a hit with good ADME to lose that as you improve binding / efficacy…

1 Like

Checkout this:
Screening Cascade and please comment under the topic.
We will be posting the top part of the cascade soon as well. Idea is that everything is lined up for the few compounds that are promising.