---
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](https://polarishub.io/blog/antiviral-competition), comprising Potency, ADMET and crystallography data from [ASAP Discovery's](https://asapdiscovery.org/) SARS-CoV-2 / MERS-CoV main protease inhibitor program. 

More detail on the competition and its design can be found at the [relevant preprint](https://chemrxiv.org/engage/chemrxiv/article-details/695db4c1900d745c43b8ec3e). 

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](https://dx.doi.org/10.17504/protocols.io.ewov194x7lr2/v1) and  [here](dx.doi.org/10.17504/protocols.io.kqdg326y7v25/v1) 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](https://dx.doi.org/10.17504/protocols.io.8epv5rzm4g1b/v1) and [here](dx.doi.org/10.17504/protocols.io.81wgbye9nvpk/v4) 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](https://dx.doi.org/10.17504/protocols.io.5qpvokdb9l4o/v1),  [Kinetic Solubility (KSOL)](https://dx.doi.org/10.17504/protocols.io.j8nlk8y41l5r/v1), [Permeability](https://dx.doi.org/10.17504/protocols.io.n2bvjne6ngk5/v1) and  [LogD](https://dx.doi.org/10.17504/protocols.io.e6nvw14kdlmk/v1) at each respective link