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Bio <-> Chem

Technical notes from the interface between bioinformatics and cheminformatics by Chris Southan
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BioClinical TrialsBiologieAnglais
Publié
Auteur Christopher Southan

Around the 30th of Jan twitter was echoing with the phrase “Stunning Win For Open Science” as the headline announcement that Johnson & Johnson was going to release (via Yale as an intermediary)  clinical trial data to researchers which even made it to the New York Times. This not only gave me a déjà vu feeling from the GSK announcement but I also recalled the three  J&Js we looked at in the  NCATS/AZMRC

BACE1BACE2BioEvolutionBiologieAnglais
Publié
Auteur Christopher Southan

Updates: 20 March 2015 .  The journal just pinged that at 2,296 hits we were among the top scores for Frontiers in Genetics and we already have three (non-self) citations in PMC.  It was also good to see our protein sequence W8W138 for the Sea Urchin UrBACE  finally made it into TrEMBL via HE967761 and should get a "promotion" to Swiss-Prot soon.

AntimalarialsChemO_S_MPubChemBiologieAnglais
Publié
Auteur Christopher Southan

Update, 27 Mar 2014. I was actioned to revisit the series searches  for the 27 March OSM Project Meeting.  (Pre-script, still time to register for the 29 April chem-to-bio via InChI workshop) Fistly I took a look at the CIDs I had deposited for the project.  MMV670437 (CID 71819647)   = PMIWBIXSAYKRGF-SFHVURJKSA-N MMV670652 (CID 71819646)

BioGVKBIOPatentsSureChemSureChEMBLBiologieAnglais
Publié
Auteur Christopher Southan

This is a long-ish post,  so by all means reach for some kind of seasonal refreshment while you tackle it.  If you are not familiar with drug discovery patents it will be hard going but I have included cross-references.  The recent reports (Digital Science, ChEMBL, EBI  Nature and Chemistry World)  about the transfer of SureChem (SC)

ACT-213615AntimalarialsBioMmoaBiologieAnglais
Publié
Auteur Christopher Southan

Information gaps for new antimalarial leads are not necessarily domain-specific but they certainly throw up some interesting cases. One day Linked Open Data and associated semantic groovy stuff might obviate the following, so we'll see.

BACE1BioCathepsin KKinasesProteasesBiologieAnglais
Publié
Auteur Christopher Southan

Our recent paper compared  parameters from a commercial database with related data from the public domain.  Since then I explored the open publication sources a bit more to see what one can get out if you don't have a commercial source, or you just want a corroborative check. As an example  I found the following  simple PubMed plot of two classic drug target types quite impressive

BioChemGVKBIOPatentsR&DBiologieAnglais
Publié
Auteur Christopher Southan

Update 13 March 2014.  Just hit 3,772 views at PLOS so thanks. If you have come over from PubMed Commons you may also be interested in how you can make your own time tracking plots for drug targets.  Note we also made  Nature News for 15-21 November 2013. This is the backstory of our latest effort

BindingDBChemChEMBLIDsPubChemBiologieAnglais
Publié
Auteur Christopher Southan

I will introduce this post with the results of searching "CHEBI:220195" against PubChem Substance. However, you will have to bear with me to find out why , along with the interesting quirks this eventually  reveals. Three aspects of this result are notable a) it does not hit any ChEBI entries b) the PubChem heuristics have promoted the ChEBI ID  to the SID headline over the local ID,

Alternative SplicingBACE1BioBiologieAnglais
Publié
Auteur Christopher Southan

The paper “ Transcriptome analysis of human tissues and cell lines reveals one dominant transcript per gene ” (PMID 23815980)  has wide-ranging implications. I have found  no comments so I shall just pitch in. As a prelude, I should confess to being a splice variant sceptic.

ChemPatentsPubChemThomson PharmaBiologieAnglais
Publié
Auteur Christopher Southan

I’m not inclined to do other folk's PR for them, especially those who are pretty good at it themselves. However, my guess is the landmark of Thomson (Reuters) Pharma (TRP) hitting 4 million structures in  PubChem might have passed unnoticed back at the ranch (even thought they have announced Cortellis content milestones for the Integrity db).   Nevertheless,

AntimalarialsBioN-myristoyltransferasePatentsSciBiteBiologieAnglais
Publié
Auteur Christopher Southan

Update 08 Feb 2016:  A team, expanded from those who produced the paper below ended up with a an old alert from  PMC that have an impressive consolidation paper as Validation of N-myristoyltransferase as an antimalarial drug target using an integrated chemical biology approach (PMID 24451586).  This included very useful Nature Chemistry links vis