scholarly journals Activity profiles of analog series containing pan assay interference compounds

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 35638-35647 ◽  
Author(s):  
Erik Gilberg ◽  
Dagmar Stumpfe ◽  
Jürgen Bajorath
Keyword(s):  
Analog Series ◽  
Assay Interference

Shown is the distribution of activity profiles (color-coded bars) of analog series containing PAINS substructures in a heatmap.

scholarly journals Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity

F1000Research ◽  
2017 ◽  
Vol 6 ◽  
pp. 1505 ◽  
Author(s):  
Erik Gilberg ◽  
Dagmar Stumpfe ◽  
Jürgen Bajorath
Keyword(s):  
Large Scale ◽  
Data Driven ◽  
Activity Data ◽  
Systematic Assessment ◽  
Analog Series ◽  
Hit Rates ◽  
Compound Series ◽  
Assay Interference

A large-scale statistical analysis of hit rates of extensively assayed compounds is presented to provide a basis for a further assessment of assay interference potential and multi-target activities. A special feature of this investigation has been the inclusion of compound series information in activity analysis and the characterization of analog series using different parameters derived from assay statistics. No prior knowledge of compounds or targets was taken into consideration in the data-driven study of analog series. It was anticipated that taking large volumes of activity data, assay frequency, and assay overlap information into account would lead to statistically sound and chemically meaningful results. More than 6000 unique series of analogs with high hit rates were identified, more than 5000 of which did not contain known interference candidates, hence providing ample opportunities for follow-up analyses from a medicinal chemistry perspective.

scholarly journals Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity

F1000Research ◽  
2017 ◽  
Vol 6 ◽  
pp. 1505 ◽  
Author(s):  
Erik Gilberg ◽  
Dagmar Stumpfe ◽  
Jürgen Bajorath
Keyword(s):  
Large Scale ◽  
Data Driven ◽  
Activity Data ◽  
Systematic Assessment ◽  
Analog Series ◽  
Hit Rates ◽  
Compound Series ◽  
Assay Interference

A large-scale statistical analysis of hit rates of extensively assayed compounds is presented to provide a basis for a further assessment of assay interference potential and multi-target activities. A special feature of this investigation has been the inclusion of compound series information in activity analysis and the characterization of analog series using different parameters derived from assay statistics. No prior knowledge of compounds or targets was taken into consideration in the data-driven study of analog series. It was anticipated that taking large volumes of activity data, assay frequency, and assay overlap information into account would lead to statistically sound and chemically meaningful results. More than 6000 unique series of analogs with high hit rates were identified, more than 5000 of which did not contain known interference candidates, hence providing ample opportunities for follow-up analyses from a medicinal chemistry perspective.

scholarly journals Antifungal benzo[b]thiophene 1,1-dioxide IMPDH inhibitors exhibit pan-assay interference (PAINS) profiles

2018 ◽  
Vol 26 (20) ◽  
pp. 5408-5419 ◽  
Author(s):  
Lalith K. Kummari ◽  
Mark S. Butler ◽  
Emily Furlong ◽  
Ross Blundell ◽  
Amanda Nouwens ◽  
...  
Keyword(s):  
Assay Interference ◽  
Impdh Inhibitors
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