Data were released 9.10.25
Leaderboard set was released 15.12.2024. It can also be used to train models.
N.B.! Plate or wells ids should NOT be used to predict test set compounds!
Can I use commercial software?
Yes, on the condition that access to this software (including, if required, free licenses
to use it) and instructions to reproduce the model are provided during the validation
step.
See more details here.
Can I use use additional data?
Yes, as long as they are not experimental measurements for the test set compounds.
My descriptor calculation program fails for some compounds in the test set. What should
I do?
We had a similar issue for ToxCast EPA challenge. For such compounds we used an average value of all training set molecules as predicted
values. Definitely a better strategy should also exist :) and you are welcome to find
it.
Are multiple submissions allowed in the competition?
Each participant can join only one team. The team can submit as many predictions as
it is required. The last submission (submitted before January 15th 2026) will be used
to score the blind set. Please make sure that the last submission is the best one.
Where I can find information of the experiment conditions for the challenge especially
the solvent used?
200 nL of each compound in DMSO (Roth Chemicals ROTISOLV® ≥99,99%, Headspace Grade,
HN47.1) were dispensed to black clear bottom 384-well plates (384-Well Plate, Thermo
Fischer, 142761) using an Echo550 acoustic dispenser (Labcyte, Beckmann Coulter) coupled
with STAR liquid-handler (Hamilton). Reference fluorescent dyes Fluorescein (90%,
BLD Pharm BD234315), Rhodamine B (≥95% purity HPLC Sigma-Aldrich R6626), Texas Red
(Invitrogen, Texas Red™ Sulfonyl Chloride, mixed isomers T353) and NADH (Roth Chemicals,
AE12.1) dissolved in DMSO were added to wells in columns 23 and 24.
To each well, 50 µL of diluted PBS Buffer (Gibco™ Fischer Scientific, 10010031) was
added using an automatic plate dispenser (Multidrop™ Combi Dispenser, Thermo Scientifics)
to a final concentration of 50 µM. The blank wells contained the same percentage of
DMSO of the tested compounds.
As regards the positive controls, in most cases two concentrations were used, since
for fluorescence measurement, two gains were used.
If you have other questions:
Send e-mail to slas@ochem.eu. Answers will be posted here.