This component allows users to review, analyze and select the molecular series produced by the Molecular Series Identification component (and optionally refined by the Molecular Series Tuning component). It provides an Interactive View / Web Portal page (Molecular series analysis & selection) where the identified series can be explored and selected for downstream analysis.
Each series is displayed with its representative structure, series identifier, number of compounds and, if a biological activity was provided, its median activity value and a summary statistics table. A color tag ranging from cool to warm tones is assigned to each series, representing either the maximum activity reached (if an activity was provided) or the number of compounds (otherwise), with warmer colors indicating higher values. The series can be interactively filtered using sliders for the number of compounds and, if provided, the activity median, minimum and maximum.
The position of each series representative in a 2D chemical space (PCA of molecular fingerprints) is also shown, along with the overall density distribution. Selected series are highlighted in the chemical space.
The page also allows the data to be exported as two downloadable CSV files: series_overview.csv, containing a summary of each identified series, and compounds_by_series.csv, listing all compounds with their series assignment.
Workflow position
This component must be preceded by the Molecular Series Tuning component.
Inputs
- First input — must be connected to the first output of the Molecular Series Tuning
- Second input — must be connected to the first output of the Molecular Series Configuration
Each series is displayed with its representative structure, series identifier, number of compounds and, if a biological activity was provided, its median activity value and a summary statistics table. A color tag ranging from cool to warm tones is assigned to each series, representing either the maximum activity reached (if an activity was provided) or the number of compounds (otherwise), with warmer colors indicating higher values. The series can be interactively filtered using sliders for the number of compounds and, if provided, the activity median, minimum and maximum.
The position of each series representative in a 2D chemical space (PCA of molecular fingerprints) is also shown, along with the overall density distribution. Selected series are highlighted in the chemical space.
The page also allows the data to be exported as two downloadable CSV files: series_overview.csv, containing a summary of each identified series, and compounds_by_series.csv, listing all compounds with their series assignment.
Workflow position
This component must be preceded by the Molecular Series Tuning component.
Inputs
- First input — must be connected to the first output of the Molecular Series Tuning
- Second input — must be connected to the first output of the Molecular Series Configuration
