rinikerlab / overlapping_assays

Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

Citation

This repo contains the code and datasets for the manuscript

G.A. Landrum, S. Riniker 
"Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise"
https://doi.org/10.26434/chemrxiv-2024-2smhk

Data and results

Directories:

• datasets: contains the "max curation" IC50 and Ki data sets exported from ChEMBL32 as well as two intake (https://intake.readthedocs.io/) data catalogs describing the data sets.

Code

• The notebook ChEMBL32_OverlappingIC50s-paper.ipynb contains all the code for generating the results in the paper
• The file environment.yml can be used to recreate the conda environment used to do the analysis: conda env create -f environment.yml