/overlapping_assays

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

Primary LanguageJupyter NotebookMIT LicenseMIT

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