Paper: Automated design of ligands to polypharmacological profiles

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?

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