Anticancer Activity Ranking Search

What is the Anticancer Activity Ranking Search?

This tool searches predicted anticancer activity rankings for compounds whose exact masses match the user-defined mass tolerance. Users can enter an exact mass and ppm tolerance to retrieve positional isomer groups stored in the BioChemCalc database. The results are organized by tissue type and cancer cell line, allowing comparison of predicted activity rankings among structural isomers.

For each positional isomer group, the substrate structure and the top-ranked candidate structures are displayed together with their ranking scores. The ranking score is intended for relative comparison within each positional isomer group and cell line. A lower or higher score should be interpreted according to the definition used in the underlying prediction model.

How to use

Enter the exact monoisotopic mass of the target compound and specify the permitted mass error in ppm. Click "Start" to search the database. After the search is completed, select a tissue category from the dropdown menu to display the corresponding cancer cell lines. Click "Show Top 10" to view the substrate and the predicted top-ranked positional isomers for each cell line.

Important notes

The displayed values are computational predictions and should not be interpreted as experimentally validated IC50 measurements. Search results depend on the compounds and cancer cell lines included in the database. Exact-mass matching alone does not uniquely identify a chemical structure because different molecular formulas or structural isomers may have the same or similar exact masses.