Suppose you are in a situation where you ran a Generator without specifying a Scorer, and thus you have too few computed properties to analyze the molecules.
Thus, you would like to at least compute some basic descriptors like LogP, molecular weight, number of hydrogen bond donors and acceptors, TPSA and rotatable bonds.
Alternatively, you could want to let a generation run without many constraints to generate novel ideas, and filter molecules a posteriori. Or you could have just trained a strong Makya QSAR model that was not yet accessible at the time you ran your generation.
To rescore generated molecules, do the following steps:
1) Set up a Scorer using this article
2) Then go the Results page in a generator of your choice.
3) Select a few molecules, or all molecules by clicking on the top-right "Selection" module:
4) On the top-right of your screen, in "Selection", click on Rescore Selection.
5) A window will pop-up. Click on Score with and select the Scorer you wish to score the molecules with. In this case, we select an "RO5" scorer. Click Submit.
6) A green window will pop-up stating that a new dataset has been created.
7) Either click on Open dataset in the green window, or click on the "Datasets" tab, and the new dataset can be found with the molecules scored:
You can visualize your molecules and their associated scores by clicking on the eye icon.