Presentations from the Cresset User Group Meeting 2019
Thank you to all attendees who contributed to the success of the Cresset User Group Meeting 2019. As I'm sure ...
Our previous Design a Molecule Competition proved so popular that we are running another one! The competition opens today, May 16 and runs until June 20 and once again we will be giving a new iPad2 to the designer of the best molecule. Following a suggestion from Chris Swain at Macs in Chemistry we have chosen a target from the fight against malaria. We would like you to design the highest scoring molecule (in FieldAlign) that mimics a known ligand for Plasmodium falciparum dihydroorotate dehydrogenase as seen in the protein ligand crystal structure 3O8A.
To enter the competition, register here and we will send you an download link and license file for FieldAlign and FieldView together with the ligand and protein from 3O8A. The competition uses the alignment score from FieldAlign as the basis for judging entries so you will need to get as high a score as possible to be able to win. However, molecules with high 2D similarity to the starting point, or with high logP will receive a penalty to their score so that simply changing one atom in the starting point is unlikely to win. To help you we have aligned 25 fragments that you can use to grow or join together into a new molecule. Note that you don’t have to use the fragments to win.
Here is my suggested workflow (it is the same as last month):
This is just my suggestion, there are many other ways to get a new molecule. The key thing is to output an aligned molecule in sdf format for uploading to the result page. Whichever way you use, I wish you good luck.