PLos Computational Biology, March 2012, Vol 8, Issue 3, e1002397
This work by Durrant and McCammon comes from the marriage of virtual in silico screening and click chemistry.
In my opinion, it is the most important / significant progress over the years in the field of click chemistry.
Firstly, the reaction functional groups are automatically detected and click chemistry is accordingly performed to
generate a virtual library of compouds.
Secondly, the the compounds are generated automatically in 3-D and ready for docking into protein crystal structures
and energetics studies.
Thirdly, this application significantly narrows down the better binders / inhibitors from gigantic theoretical numbers
to a small workable few or certain top percentage.
Fourthly, those candidates are made by click chemistry with ease and speed in high yields, ready for bench screening.
The program was examined and evaluated in two cases, acetycholinesterase inhibitor tacrin and Protein Tyrosine
Phosphatase 1B inhibitors. The results matched experimental well.
The program is freely available and a server-application allows online use without installation.