free_radical Lv 1
Hi spvincent,
Right now is completely in a testing phase. Not shown in this blog post were some iterations of a separate panel I designed which contained 2D structures of fragments. The fragments that I had loaded in were based off of taking all the HIV protease inhibitors, scoring them with a QSAR model, fragmenting the drugs based on their scores, and displaying them in the panel with the QSAR score along with the fragment. I believe this is a powerful tool, but for now, we are interested in getting feedback on the simple interface.
Another thing not shown here is the ability to select multiple atoms and manipulate them all at a time. For example, in the benzene ring, you can select multiple atoms and then a single fragment and it will replace those atoms selected with the fragments. The same is true for selecting separate atoms.
I think that the possibilities are endless for the type of interfaces we can cook up. I like the suggestions and I am more than willing to try and get more things that everyone wants in the game!
