DEL_analysis

This repository provides relevant code and files to reproduce the analysis from our paper: https://chemrxiv.org/engage/chemrxiv/article-details/6438943f08c86922ffeffe57

Organization

Overall layout

Associated code and files for different procedures are separated into distinct directories, outlined below. Each level of organization also contains a separate README.md file that better details what can be found. The recommended order for running the code is presented in the Manifest.

Manifest:

• data_preparation: clean DEL data and prepare for single building block level analysis
• similarity_calculation: calculate 2D/3D Tanimoto similarity of building blocks
• data_analysis: analyze the data from an experimental DEL screen
• prediction: predict the activity of new compounds using previous experimental information
• SI: additional figures and analysis
• environment.yml: environment file
• figures: directory of PDFs of all figures in the main text
• SI_figures: directory of PDFs of all figures in the Supporting Information

Requirements

The content here relies primarily on open-source tools and we provide files to reproduce the environment we used to run the analyses. Some materials require an OpenEye license, which is free for academics.