Going to stick my little neck out again. I am totally behind the idea of drug companies making their compounds available for researchers to find new uses for rare diseases. But I found out last week that NCATS had put a list of compounds and biologics on their website without releasing structures. This is absolutely nutty (by all means correct me). They release a lot of other data but no structures. If you have commercial databases you probably will be able to find the compounds after a bit of digging but WHY? I ask you.
Why might we want to see the structures? – how about using in silico tools to screen the compounds for new activities. Apparently this paper was available to the folks at NIH when they had the April 2011 roundtable..but I guess they forgot it. So by not providing the structures anyone who wants to do in silico screening is precluded from doing this for these compounds until they can spend a significant time digging them out of the literature.
We might also want to analyze their physicochemical properties to predict if the compounds even stand a chance of finding other activities,or targets, for example lots of work on similarity analysis seems to be going on nowadays.
So Please! I call on everyone to suggest, petition, tweet, blog, whatever to NCATS (#NCATS) that if they do not make the compounds available I am sure other ways will be found to make them accessible. This might just help the rare and neglected disease community besides a lucky few people who get grants to do yet more in vitro and in vivo testing. Wake up – in silico is cheaper and faster and just might find something valuable..but only if structures are provided.
3 comments
1 ping
cdsouthan says:
July 29, 2012 at 12:24 pm (UTC -5)
I am of the same opinion and have commented as such in my own post ( I had not seen this so I will now add a link back to here)
http://cdsouthan.blogspot.se/2012/07/ncats-repurposing-candiates-matching.html
I have done some direct lobbying that I can discuss off-line
Jeremy Berg says:
July 29, 2012 at 3:11 pm (UTC -5)
I believe that a blogger has worked out all of the structures and linked them to the associated PubChem sites.
http://cdsouthan.blogspot.com/2012/07/ncats-repurposing-candiates-matching.html
sean says:
July 29, 2012 at 3:32 pm (UTC -5)
Many thanks Jeremy, Chris Southan also commented..appears he only has some of them
Collaborations to get the NCATS Library of Industry provided reagents » Collaborative Chemistry says:
August 21, 2012 at 8:49 am (UTC -5)
[…] seems a while since I blogged on the absolutely bizarre posting of 58 molecules as the ‘library of industry …. Since my last Blog I have become aware of at least 3 specific groups trying to collate the […]