CATEGORY
Molecular Properties
SOURCE
ChemAxon
DESCRIPTION
Multi-Parameter Scoring as defined by Abbvie.
INPUTS
A dataset of molecules
OUTPUTS
A dataset of molecules
OPTIONS
| Filter mode | Whether to filter the molecules that pass or fail the filter, or to include all molecules |
| Filter range | The filter criteria if filtering. |
ADDITIONAL INFO
This approach predicts a drug-likeness of a molecule using a multi-parametric scoring function.
This work is based on DeGoey et. al., Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection J. Med. Chem. 2018, 61, 2636−2651. doi:10.1021/acs.jmedchem.7b00717
The score is evaluated using this function
abs(cLogD ‐ 3) + NAR + NRB
where:
- cLogD is the calculated logD. We do this at pH7.4 though the pH is not specified in the paper
- NAR is the number of aromatic rings
- NRB is the number of rotatable bonds
Properties are calculated using the ChemAxon property calculators.
Development of this cell was funded by Sygnature discovery.