As part of its open science mission, the ASAP Discovery Consortium is conducting a computational methods competition encompassing several modalities critical to small molecule drug discovery. This competition will be run in collaboration with OpenADMET, which is a new ARPA-H funded project under the Open Molecular Software Foundation (OMSF).

This competition will be composed of three sub-challenges:

Ligand Poses: ASAP has produced a large volume of X-ray crystallography data over its years of operation. Along this trajectory, SARS-CoV-2 Mpro was structurally enabled much earlier than MERS-CoV. This sub-challenge will recreate that situation. Given a training set of SARS-CoV-2 Mpro X-ray structures, participants will be asked to predict poses of a test set of compounds for MERS-CoV Mpro. The crystallography experiments for this sub-challenge were performed by the University of Oxford and Diamond Light Source. See here for the crystallography conditions.

Potency: Given a training set of dose-response fluorescence potency data for both targets (SARS and MERS Mpro), participants will be challenged to predict potencies for a blind set of compounds for both targets. The assays for this sub-challenge were performed by the Weizmann Institute of Science. See here for the experimental conditions.

ADMET: This sub-challenge will consist of multiple ADMET endpoints. Participants will receive training data for all endpoints and will be asked to predict the same endpoints for a blind set of compounds. The assays for this sub-challenge were performed by Bienta.

Full details and preliminary data are available online. https://polarishub.io/blog/antiviral-competition.