01 April 2013

One metric to rule them all

Most readers are familiar with ligand efficiency and LLE, and many folks are using LLEAT as well. However, as we’ve previously noted, a whole cottage industry has been busily devising new metrics, and it sometimes becomes hard to keep them all straight.

To help bring some order to the chaos, researchers at Mordor State College (home of the Sauron Atoms) have developed what they call the Wholly Transcendent Function, or WTF. This metric takes into account binding affinity, number of heavy atoms, ClogP, and molecular topology, but it also includes information about metabolic stability, toxicity, blood-brain barrier penetration, hERG binding, CYP inhibition, and potential for becoming a blockbuster, all encoded into a single number between 0 and 1.

Unfortunately, collecting all the data necessary to calculate WTF is quite a quest, but the gaps are readily filled by guesswork, producing a metric that can banish unnecessary complexity. Moreover, the researchers are confident that improved computational estimates will one day make even more accurate predictions readily available.


Brandon Findlay said...

Three metrics for the journal-kings who ever ask why,
Seven for the Academic-lords in their far off towers,
Nine for startup firms doomed to die,
One for the Pharma CEO and his golden powers.
In the Land of Mordor where the Shadows lie.
One metric to rule them all, One metric to judge them,
One metric to find the targets and in the assay bind them.
In the Land of Mordor where the Shadows lie.

Dr. Teddy Z said...

In speaking with a computational chemistry colleague, he assured me that the WTF is 100% correct, 90% of the time.

TZ said...

Anyone clicked "Mordor State College"?

Pete said...

Like it!