THINK 1.42 now available

THINK 1.42 can now be downloaded from where the release notes can also be found.  This version does not work with releases of KNIME earlier than 2.2.x because it uses optional inputs. 

The software is best known for Structure Based Virtual Screening (see for video clip) as a result of it being used for an Internet distributed computing project utilising over a million computers worldwide.    The docking algorithm uses a pharmacophore approach and the software includes other pharmacophore tools for creating focused and diverse subsets of molecules (see for video clip).  The pharmacophore technology includes the use of bounding volumes (see for video clip).

Today, THINK's de novo derivative structure generator is probably one of the most valued capabilities by its users.  Originally this operated in 2D but now 3D docked molecules or fragments can be modified while bound in an active site.   Additional functionality that enables bigger growth steps have been added to allow the technique to be used for growing drug-like ligands from docked fragments  (see for video clip).

At present, there is no video clip showing the Combinatorial Chemistry R-group searching and enumeration nodes but there is a video clip for the general 2D functionality.

There is no charge for academic use of the software or for trials by commercial organisations.