Following on from the recent blog and poster describing use of TB Mobile to predict the targets for some recently published GSK compounds, I have now looked at compounds that overlapped with some previous predictions performed 3 years ago and deposited in CDD public. In total I found 15 compounds that had antimalarial activity out of the 166 …
Category Archive: databases
Oct
26
NCATS Repurposing – paper in press and molecules tweeted
From past blogs I have detailed The NCATS library of industry Provided reagents. Through the heroic collaborative efforts of Dr. Chris Southan and Dr. Antony Williams we now have the structures for most of the NCATS and MRC molecules described in a paper in press. In addition the molecules sourced to date have just been …
Oct
23
Interpreting the whiteboards of an old GSK building
In my previous blog I described a visit to a former GSK building and included many images of the building. In addition I showed several photos of what appeared to be informatics related whiteboards. After time to reflect, analyze and digest them I have posted the slides on slideshare and figshare. It appears they include details on preclinical …
Oct
11
Jim Gray eScience Award from Microsoft Research goes to “a doer”
Occasionally you meet really, really awesome people that confirm that life is worth all the junk we put up with 99% of the time. A few years ago (2007) I was introduced to a database that has had a huge impact on me and probably thousands of others..That database, ChemSpider started life in a garage not …
Mar
30
Part 2 of ACS blog..why are software companies doing drug discovery for neglected diseases? and will we get a gold standard database?
Here goes the second half of my trip to the ACS in San Diego. This past Wednesday I gave a presentation (coauthored by Antony Williams) loosely based on the book we published last year around collaborative software for biomedical R&D. Then in the afternoon I gave a talk based on the CDD-SRI collaboration on tuberculosis. I …
Feb
26
Should I just give all my ideas away? The perils of collaboration and why I want to be open pt I.
I was reminded of a comment at Science Online 2012 when someone (and I apologize I could not get their name – please let me know if you read this) mentioned that it would be great if there was somewhere they could put all their ideas online and just share them. Some people have far …
Feb
17
Publishing & Collaborations, the good, the bad, the ugly
First up – hopefully the title grabbed your attention and I hope the content below reflects it. Second my blog reflects my real research life so to spare some people’s feelings some names will be omitted. Third these are solely my opinions and not those of any company I currently consult for, fourth full disclosure I …
Jan
31
Adding Chris Lipinski to ScientistsDB
I was reading a new paper in Nature Chemistry by Bickerton et al., (more on this in a later blog) when I got side tracked by reference 5 by Chris Lipinski et al. which first described the rule of 5 and wondered..1. how well cited is this paper now and 2. is he in Wikipedia? The answer …
Jan
21
ScienceOnline 2012 – It gave me a whole new perspective of science and those involved
Photo L to R Antony Williams, Bora Zivkovic, me photo by Brian Malow After 3 days of ScienceOnline I feel better equipped to face the digital onslaught and scientific life in general and I have a whole new level of appreciation for the non-researcher attendees. Here is my ultra short summary. Today I learnt about …
Jan
03
Jumping into social networks: What would Humphry Davy think?
Its funny how a little break and some holiday reading can open ones eyes a bit. In my case I was reading an article by Richard Holmes in the Chemical Heritage Magazine (vol 29, p26-31) about the icon that is Sir Humphry Davy. The article describes how Davy became a hero, added glamour to chemistry, held audiences spellbound and …
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