Another great paper in Nature this week, making extensive use of ChEMBL. It's by our long-term collaborators up at Dundee - Jeremy, Richard and Andrew - well done, great stuff! Basically it combines a knowledge-base of SAR data (ChEMBL), some predictive models for affinity/properties, and extracts a set of reasonable transforms (chemical conversions) from the same knowledge-base. I'll ask Jeremy/Andrew to do a guest post on the ChEMBL-og on the paper - they're probably pretty busy with press-releases, etc. ;)
Here's a link to the paper.
Have a read, it will keep you busy for a few hours.
%A J. Besnard %A G.F. Ruda %A V. Setola %A K. Abecassis %A R.M. Rodriguez %A X.-P. Huang %A S. Norval %A M.F. Sassano %A A.I. Shin %A L.A. Webster %A F.R.C. Simeons %A L. Stojanovski %A A. Prat %A N.G. Seidah %A D.B. Constam %A G.R. Bickerton %A K.D. Read %A W.C Wetsel %A I.H. Gilbert %A B.L. Roth %A A.L. Hopkins %T Automated design of ligands to polypharmacological profiles %J Nature %D 2012 %V 492 %P 215-220 %O http://dx.doi.org/10.1038/nature11691
What will you do today with ChEMBL?