I would like to prevent a scenario where reciprocal matches cause me to waste time on compounds that I've already tested. For example:
1 - Upload Compound A to the CL. It's in the CL so it will be Entry 1 along with some other hits.
2 - Test the hits. Select one of them, such as A5, to upload as Compound B. Now it is also B1.
3 - Compound B's hits should contain A1. Let's say it's B7.
When I go through the list and get to B7 I want to see that I've already tested it.
I think this could be achieved without too much effort by adding a flag to the existing CL data on the client, or by keeping a list of previously loaded compounds. The trigger could be the "Accept Compound" button.
I like your idea, but until it is implemented, below are some things you can do to keep things straight:
(1) Bring up the Small Molecule Properties window and record what it gives for each ligand you test.
It gives molecular weight, # of heavy atoms, # of hbond donors, # of hbond acceptors, clogP, # of
rotatable bonds, # of aromatic rings, # of aliphatic rings, and polar surface area. Molecular weight,
clogP, and polar surface area usually have a few digits after the decimal point, giving pretty unique
combinations of #'s for each ligand. If these #'s differ between two ligands, it's an easy way to tell
the ligands apart.
(2) In your example above, compound A gave a library containing compound A5, which you also call
compound B. Compound B gave a library containing compound B7, which happens to be A1 in
compound A's library. If you load compound B7 and then open compound B's library, it should
say #7 is an exact match. If you load compound B7 and then open compound A's library, it
should say #1 is an exact match. If you load compound B and then open compound A's library,
it should say #5 is an exact match. This strategy can help you sort things out when the Small
Molecule Properties for two ligands are identical.
I also like to put in the Segment Information for residue #1 things like "hit 3 of 25 in library for
A 28430.345 +9250" where A is the name of a compound that gave the score 28430.345,
the bonus +9250, and a library of 25 hits.
