license: mit
tags:
- chemistry
- biology
- drug-discovery
Raw datasets for the ASAP-Polaris-OpenADMET blind challenge.
This repo contains the datasets used in the ASAP-Polaris-OpenADMET challenge, comprising Potency, ADMET and crystallography data from ASAP Discovery's SARS-CoV-2 / MERS-CoV main protease inhibitor program.
More detail on the competition and its design can be found at the relevant preprint.
Data is assigned to a train or test split based on criteria laid out in the above preprint. For the tabular data (Potency and ADME) this is indicated in the Set column. For structural data split is indicated with the prefix Train or Test.
Experimental data collection
The crystallography experiments for the challenge were performed by the University of Oxford and Diamond Light Source. See here and here for the crystallography conditions for MERS-CoV and SARS-CoV-2 respectively.
In-vitro inhibition assays (potency) for the challenge were performed by the Weizmann Institute of Science. See here and here for the experimental conditions for MERS-CoV and SARS-CoV-2 respectively.
ADMET assays for this sub-challenge were performed by Bienta with protocols for microsomal stability, Kinetic Solubility (KSOL), Permeability and LogD at each respective link