Update 26 July 202 1 Post retirement In a similar vein as for the retirement of my coronavirus medicinal chemistry patent watch there are two main reasons. The first is the impressive progress of the GtoPdb Cov-2 M-protease inhibitor curation that stands at 30+ (mostly well sub uM) downloadable as a structure set and that expands with every release.
Update: Dec 2021 So how many of these now have n2s surfaced in full publications? Following on from the equivalent Spring 2021 disclosures I thought there would be interest in re-cheking structures from this post (below) after nearly two years. I have done this in order of
At first glance, when the tweets came through from ACS yesterday, the revelation of chemical structure searching as a new feature in Google Patents was a bit of a surprise.
It is good to see the research community making collective headway towards new drugs against NTDs. The recently released Guide to Antimalarial Pharmacology captures some of this progress in the form of new lead compounds.
Top Line : As a consequence of discussions with Editors and other members of their esteemed journal teams, (mainly at BPS meetings but also EB meetings for PR&P) this post covers;
It is interesting and important to be able to see publications about how the community is analysing and/or exploiting databases. PubChem obviously comes high on the list but a simple PubMed search now produces the surprisingly counterintuitive result of what is clearly an artefactual surge of ~ 5000 matches kicking in around 2014
This is the first of a series of posts looking at chemoinformatics and bioinformatic aspects of BACE (1&2). Having followed these since being involved in their initial discovery many moons ago (PMID 10656250 and PMID 11083922)
Update: 25 March 2020. MMV has pointed to this box again as useful a COVID19 resource. The link to the MyNCBI open collection below. https://www.ncbi.nlm.nih.gov/sites/myncbi/christopher.southan.1/collections/57714544/public/ still works (but just keep trying if you get time outs :) ***************************************************** It is good
Update 30 April. 1) It turns out the link below for the 2018 CIDs now gives 35, not 36 as indicated below https://www.ncbi.nlm.nih.gov/sites/myncbi/christopher.southan.1/collections/57588909/public/ I'm not entirely sure why but c'est la vie... 2) A recent analysis from the NIH Illuminating the Druggable Genome program has distilled the set of novel targets for the 2018 drugs.
The LENS has a rather lofty mission statement and this operation (formerly known as CAMBIA) has recently had a twitter re-launch campaign.
As readers of this blog may be aware, related to my long-standing involvement with the Sydney-based Open Source Malaria (OSM) team, I occasionally post what I hope are useful PubChem mappings for antimalarial compounds extracted either from review articles or research papers (search "antimalarial on this blog"). More recently, since 2017, the GtoPdb