We’ve collected a large number of ADMET predictions that can aid the compound selection process.
This has been done by the OpenRiskNet and NanoCommons projects (plus some friends and relation of those).
Recognising that adding an extra 50+ predictions to the data is not that helpful, we’re also working on triaging this down to a small set of “traffic lights” for particular concerns that can be used as a first pass filter. The current “traffic lights” are:
- TL_Mutagenicity_v1: The mutagenic potential
- TL_PK_oral_v1: PK assessment for oral dosing
- TL_PK_iv_v1: PK assessment for iv dosing
The different traffic lights are represented in the data as integer values:
- 0: GREEN
- 1: AMBER
- 2: RED
The predictions and traffic lights have been run on 4,539 moonshot compounds. Full details can be found in this notebook: https://github.com/tdudgeon/jupyter_mpro/blob/master/ADMET-moonshot.ipynb
The data should be uploaded to CCD soon.