AI-Driven Platform Accelerates Antiviral Drug Discovery
A new international consortium, the AI-driven Structure-enabled Antiviral Platform (ASAP), is leveraging artificial intelligence and computational chemistry to expedite the discovery of antiviral drugs, with a focus on creating accessible and affordable treatments for pandemic threats. Funded by the National Institutes of Health (NIH), ASAP aims to deliver oral antivirals for a range of viruses, including coronaviruses, flaviviruses, and picornaviruses.
The ASAP Initiative: A Collaborative Approach
ASAP is an NIH Antiviral Drug Discovery (AViDD) U19 Center, bringing together researchers from multiple institutions to tackle the challenge of rapidly identifying and developing antiviral therapies. The platform adopts a state-of-the-art, structure-enabled paradigm, utilizing advances in artificial intelligence (AI) and machine learning (ML) to identify promising drug candidates [ASAP Discovery Consortium].
Focus on Key Viral Families
The consortium is specifically targeting three viral families: coronaviruses, flaviviruses, and picornaviruses. These viruses are responsible for a variety of outbreaks and epidemics worldwide, and currently lack effective therapeutic options beyond supportive care. The goal is to develop novel chemical assets with antiviral activity against these families [University of Oxford].
Target Enabling Packages (TEPs)
A key component of ASAP’s strategy is the creation of Target Enabling Packages (TEPs). These comprehensive data packages provide researchers with the necessary resources for structure-based drug discovery. Each TEP includes protein constructs, plasmid resources, protein expression and purification protocols, crystallization conditions, structures from X-ray fragment screens, small molecule hits, and biochemical assay protocols [University of Oxford].
Open Science and Rapid Dissemination
ASAP is built on the principles of open science and rapid dissemination of data. A dedicated Data Infrastructure Core facilitates the sharing of information, accelerating the drug discovery process. This commitment to transparency and collaboration is intended to ensure global, equitable, and affordable access to new antiviral treatments [Pandemic Pact].
Addressing Pandemic Preparedness
The COVID-19 pandemic highlighted the urgent necessitate for rapid antiviral drug development. ASAP aims to address this need by creating a portfolio of novel, clinic-ready therapeutics for future pandemic preparedness. The platform’s work extends beyond coronaviruses, recognizing the ongoing threat posed by flaviviruses and picornaviruses [DNDi].
Computational Blind Challenges
To further accelerate progress, ASAP has engaged in computational blind challenges, inviting researchers from academia and industry to predict the biochemical potency and crystallographic ligand poses of small molecules against SARS-CoV-2 and MERS-CoV main protease (Mpro), as well as ADMET assay endpoints. These challenges provide unbiased opportunities to assess and improve computational methods in drug discovery.
Financial Commitment and Research Details
The project is currently funded with $528,000 from the National Institutes of Health (NIH) under grant number 3U19AI171399-01S1, with a project timeline from 2022 to 2025. The principal investigator is a faculty member at Sloan-Kettering Institute for Cancer Research [Pandemic Pact].