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