Bruno Kestemont Lv 1
Why does the library propose compounds that doesn't pass several filters ?
For example a Compound with too high TPSA or a bad or undesired groups. Are they all real existing compounds ?
Question on unideal compounds in libraries
Started by Bruno Kestemont
rmoretti Staff Lv 1
Yes. The Objectives (filters) in the drug design puzzle don't mean that the compound can't exist, or even that it can't be ordered from a chemical supplier. Instead, they're intended to point out issues which would make compounds non-ideal as drugs. (issues that would crop up in the body, e.g. not being able to cross the cell membrane)
Because the objectives are set on a per-puzzle basis, there isn't currently any cross-talk with the compound library. The compound library results are the results from the server, and are all the compounds which are similar to the query compound.
"Prefiltering" on objectives is a reasonable idea (such that instead of the full set of results, you get just those compounds which will pass the filters), though it would take a bit of infrastructure work on the backend to make the compound library talk to the objectives.
Bruno Kestemont Lv 1
May I conclude that this info can help us to "preselect" good compounds in the library ?
This could help a lot saving much of our resources, only testing compounds with a reasonable bonus for the given puzzle.