3DFIT (3D Fragment Idea Tool) is now available. This is a bespoke computational assement tool developed by consortium members. Compounds can be evaluated via our website to calculate and view various parameters. Feedback will consist of a three dimensional shape assessment and a summary profile for all submitted compounds including:
Heavy Atom Count (HAC)
ALogP
Total Polar Surface Area
Hyrogen Bond Donor and Acceptor Count
Predicted Solubility
Functionality Flag highlighting motifs that could be problematic
Shape relationships to the consortium fragment library is also available.
This package of information will aid the prioritisation of targets for synthesis to develop a generic fragment library with good overall diversity.
If you are interested in using 3DFIT to assess compounds or would like more information about working with the consortium, please contact Andy Morley for further details.