MolProp TK 2.4.0¶
OEFilterType::PAINS is a new filter for removing substructures that commonly cause problems in bioassays. The SMARTS patterns used in this filter have been adapted from the SLN patterns in the original paper:Baell, J.B. and Holloway G.A.,New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays,Journal of Medicinal Chemistry, Vol 53, pp. 2719-2740, 2010
The PAINS section.
- The displayed precision of the numerical values output in log messages are more realistic and now match the table output precision.
- OEFilter::operator() method now skips the calculation of certain physical properties if the filter being used does not require them and a table is not being generated. This quiets erroneous warnings for molecules that could be generated by those property calculations.