CATEGORY
Molecular Properties
SOURCE
ChemAxon
DESCRIPTION
Ghose drug like filter implemented with ChemAxon’s property calculators
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, AK.; Viswanadhan, VN.; Wendoloski JJ.: A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases., J. Comb. Chem., 1, 55, (1999).
- 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: