wjm41 / mpro-rank-gen

Code for learning-to-rank using difference in molecular features, and for rule-based generation of a screening library

covid-moonshot

Code for "Discovery of low micromolar SARS-CoV-2 main protease inhibitors using a synthesis-directed generative model" (link will be added later).

This git repository contains code utilizing data from COVID Moonshot for computationally proposing screening candidates. Necessary python packages for running the code are:

• RDKit
• numpy
• pandas
• tqdm
• mpi4py