Repository of the ASAP-Polaris Challenge with efforts from the Mey Research group and Open Free Energy
This repository contains the code and data used for the ASAP-Polaris Challenge by Mey research and OpenFE members.
env.yml - minimal environment for downloading dependencies for the Challenge.
Pose by auro
The Pose Prediction is using Boltz-1. Please refer to the official Boltz-1 repository for more information on how to install.
The next important aspect of the project is replacing or adding bond order information from the reference SMILES to the predicted structure by Boltz-1. Boltz-1 does not take into account bond order information and does not output it in the predicted structure. This is solved by using MolReBond that I have made. There is likely better ways to do this.
Please find the structure in the README inside the submodule.
Pose by @jthorton
The second pose prediction was done using FEGrow
Potency predictions using Gaussian processes by @caithmac
Please find details of this in the accompanying report
by @Lex O'Brian
eda.ipynb some basic EDA on the admet data.