At launch we said our docking results were "in the range of approved drugs", and we pointed out a curious pattern: all three candidates had the same best-scoring target. Before moving to the lab we decided to stress-test that with control experiments.
What we did: we docked 23 unrelated molecules (steroids, triterpenoids, polyphenols, sugars, polyamines) and 7 known inhibitors into the same six pockets with identical settings, repeated the candidates with 4 random seeds, re-scored with a second scoring function, and redocked a known inhibitor into its own crystal structure.
What we found: (1) the "same best target" is an artifact of one large cavity: 22 of 26 test molecules scored best there. (2) The Vina score tracks molecule size (|r| about 0.7 to 0.94); after correcting for size none of our candidates stands out, and random steroids scored as well as our best "hit". (3) Known inhibitors are not distinguishable from size-matched random molecules in that box, and the best-known one failed to reproduce its experimental pose there (about 7.5-8 angstroms off), although it reproduced it to 0.96 angstroms in its own crystal structure. (4) Under a second scoring function the pattern mostly disappears.
So for us docking is a way to prioritize hypotheses, not evidence of binding. We have removed the "approved-drug range" wording from this launch page, our website and our chatbot. This does not mean the compounds don't work; it means docking cannot show that by itself. Independent lab assays are the decisive step, and we are arranging them now.
Following up on the "why we aren't naming our candidates" thread: the mechanisms themselves aren't the secret, and hiding them wouldn't prove anything anyway. So here they are, properly written up.
We wrote up the six protein roles our docking pipeline tests candidates against, each with the specific biomarker that would actually count as evidence of benefit, not just a docking score:
Fair question people keep asking: if you really have candidates, why not just say what they are?
Short answer: composition and use claims around a specific molecule are patentable, but only until you disclose them publicly. The moment a compound-target pairing is out in a forum post, any patent filing on that specific claim becomes much weaker or is foreclosed entirely in most jurisdictions. For a pre-seed project with no funding yet, that filing hasn't happened.
