CATEGORY
Molecular Properties
SOURCE
ChemAxon
DESCRIPTION
Rapid Elimination Of Swill filter - a drug-like structure filter using 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, formal charge, rotatable bonds and heavy atom count 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 REOS filter is a filter designed to filter out unuseful compounds from HTS screening results, and is described in Waters & Namchuk, Nature Reviews Drug Discovery 2, 259-266 (2003).
The default parameters used here are:
- Molecular weight between 200 and 500
- LogP between -5.0 and +5.0
- H-bond donor count between 0 and 5
- H-bond acceptor count between 0 and 10
- Formal charge between -2 and +2
- Rotatable bond count between 0 and 8
- Heavy atom count between 15 and 50
See also: