Challenge: Revolutionizing Small Molecule Drug Discovery

The Open Molecular Software Foundation (OMSF) OpenADMET project is proud to collaborate with the ASAP Discovery Consortium to launch an exciting computational blind challenge in small molecule drug discovery on Polaris. This challenge represents a unique opportunity for researchers to tackle real-world problems and demonstrate cutting-edge approaches in molecular modeling and prediction.

OpenADMET, our new ARPA-H funded project, focuses on developing predictive tools for drug properties, enabling more efficient drug discovery pipelines. This challenge aligns perfectly with OMSF's mission, leveraging the expertise and data from the ASAP Discovery Consortium to foster community-driven innovation in open science.

The Challenge

Participants will work on real-world data from ASAP Discovery’s antiviral programs targeting SARS-CoV-2 and MERS-CoV main proteases (Mpro). The challenge includes three sub-tasks:

• Potency Prediction: Forecast drug potency for a blind compound set.
• ADMET Properties: Predict critical absorption, distribution, metabolism, excretion, and toxicity endpoints.
• Ligand Posing: Generate accurate ligand poses for MERS-CoV Mpro and SARS-CoV-2 Mpro based on SARS-CoV-2 Mpro training data.

Each task uses experimental data from world-class institutions like the Weizmann Institute, the University of Oxford, and industry standard contract research organizations.

How to Participate

The competition runs January 13 to March 10, 2025. Champions will present at the NIH AViDD ASAP Open Science Forum, and everyone is invited to help co-author the final publication. Join individually or form teams—collaboration is encouraged!

Learn more and dive into the challenge details here.

Open science thrives on community effort. Let's help shape the future of antiviral drug discovery!