CATEGORY
Molecular Properties
SOURCE
ChemAxon
DESCRIPTION
Astex rule of 3 filter for filtering fragment libraries implemented with ChemAxon
INPUTS
A dataset of molecules
OUTPUTS
A 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, h-bond donors, h-bond acceptors and rotatable bonds 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 rule of 3 filter was devised by Astex for fragment libraries as an equivalent to the Lipinski rule of 5 filter for drug like libraries, and is described in Congreve et al., Drug Discov. Today. 8 (19): 876–7, (2003).
The default parameters used here are:
- Molecular weight <= 300
- LogP <= 3
- H-bond donor <= 3
- H-bond acceptor count <= 3
- Rotatable bond count <= 3
See also: