OpenEye Scientific Software

 

What can you tell me about the jnk.vs.1 experiment?

jnk.vs.1 is the JNK3 Kinase experiment in which the least information is given. You will be given 12-15,000 ligands and an ATP co-crystal structure. Obviously, many other JNK3 Kinase structures are available, however, for the integrity of the experiment, we ask that you only use the ATP structure for this experiment. Given that limitation, feel free to use other professional modeling methods as long as you document them in a fashion that will allow them to be repeated.

The submitted data for this experiment will be a ranking of all the ligands in your methods preferred order. For 3D methods, it would be valuable if the submission contained Cartesian coordinates in the reference frame of the co-crystal structure, but this isn't strictly necessary.