Postdoctoral Fellow Maria A. Castellanos wins poster prize at Computational Medicinal Chemistry School for AlphaFold-based prediction of antiviral spectrum

Chodera lab Postdoctoral Fellow Maria A. Castellanos was awarded a poster prize at the Computational Medicinal Chemistry School held Oct 28-30, 2024 at the Novartis Institutes for Biomedical Research in Cambridge, MA.

Working with ASAP Antiviral Discovery Consortium computational chemistry lead Jenke Scheen and senior graduate student Alexander Payne, Maria has developed a pipeline aimed at predicting the breadth of antiviral activity for direct-acting small molecule antivirals, with the goal of prioritizing molecules for synthesis that maximize breadth of activity within a viral family. This pipeline leverages AlphaFold-like methods and high-throughput crystallographic data generated by the Diamond Light Source along with machine-learned affinity prediction to predict and score potential binding modes to the viral target across the viral family. The resulting pipeline will aid the $68M NIH-funded ASAP Consortium in developing broad-spectrum direct-acting antivirals to prevent future pandemics.

You can download the poster here: [PDF]
All code is open source: https://github.com/asapdiscovery/asapdiscovery

To learn more about Maria’s work, check out her LinkedIn.

NIH awards initial $68M for AI-driven Structure-enabled Antiviral Platform (ASAP) for open science discovery of oral antivirals for pandemic preparedness

We are excited to announce that the NIH has awarded an initial $68M of funding for the first three years of the AI-driven Structure-enabled Antiviral Platform (ASAP) as one of the NIAID-funded U19 Antiviral Drug Discovery (AViDD) Centers. Led by PIs John Chodera (MSKCC), Ben Perry (DNDi), and Alpha Lee (PostEra), ASAP builds on our earlier work with the COVID Moonshot, which delivered a SARS-CoV-2 oral antiviral preclinical candidate in 18 months, and will develop an open global oral antiviral pipeline with the goal of delivering medicines for globally equitable and affordable access in partnership with the Drugs for Neglected Diseases Initiative (DNDi).

[ASAP concept] [DNDi press release] [ASAP website]