Ghose filter (RDKit)

CATEGORY

Molecular Properties

SOURCE

RDKit

DESCRIPTION

Ghose drug like filter implemented using RDKit

INPUTS

Dataset of Molecules

OUTPUTS

Dataset of Molecules

OPTIONS

Filter mode: INCLUDE_ALL, INCLUDE_PASS, INCLUDE_FAIL
Number of violations: the number of filters that are allowed to fail
Property filters for Molecular weight, LogP, atom count and molar refractivity can be specified as min and/or max values. Defaults are as specified in the original paper. Leave empty if no constraint is to be applied.

ADDITIONAL INFO

The Ghose filter is a drug-like filter described in Ghose et al., J. Comb. Chem., 1, 55, (1999).

The default parameters used here are:

• Molecular weight between 160 and 480
• LogP between -0.4 and +5.6
• Atom count between 20 and 70
• Molar refractivity between 40 and 130

See also:

• Ghose filter (ChemAxon)
• Lipinski filter (ChemAxon, RDKit)
• Veber filter (RDKit, ChemAxon)
• Drug like filter (ChemAxon)
• Rule of 3 filter (RDKit, ChemAxon)