KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
By S. Saubern, Rajarshi Guha, J. Baell. 2011
114 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Molecular Biology
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Computational Theory and Mathematics
In Molecular Biology
Citations in the corpus
- Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017—Utility and Limitations (2017, background): “electron-deficient and reactive epoxide (1), aziridine (2) or nitroalkene (3) for example, will not be recognized by the electronic filters because all epoxides, aziridines and nitro groups were excluded from our general purpose screening library from which PAINS chemotypes were derived (Figure 1).”