Abbvie MPS

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 modeWhether to filter the molecules that pass or fail the filter, or to include all molecules
Filter rangeThe 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.