Free Energy Perturbation (FEP): Another technique in the drug discovery toolbox
Introduction When I first started using CHARMM over 20 years ago as a PhD student, I regularly came across references ...
In our April 2016 newsletter we announced the release new reagent databases derived from eMolecules building blocks. Our aim was to closely relate Spark results to the chemistry that you want to use on your molecules and enable rapid assessment of reagent availability. We released an enhanced set of rules for processing reagents into R-groups and provided availability information from eMolecules directly within the Spark results table.
Herein we are announcing the July 2016 release of our eMolecules derived reagent databases. These are available for immediate download through the Spark Database update widget (instructions at installing Spark databases). Information on the composition of these and the unchanged fragment databases is available on the Current Spark Databases page. To download the databases using a browser or command line utility (such as wget) then please contact us.