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 website and LinkedIn.

2024 NCATS Assay Guidance Manual in silico drug discovery workshop

I was honored to speak at the NCATS Assay Guidance Manual in silico drug discovery workshop, hosted virtually 23-24 Oct 2024. I presented an overview of modern physics-based free energy calculations for drug discovery, highlighting the open source ecosystem from Open Free Energy, Open Force Field, and other Open Molecular Software Foundation (OMSF) projects.

My slides are available via Google Slides (CC-BY 4.0)

Fourth Alchemical Free Energy Calculations in Drug Design meeting at Vertex

The fourth Alchemical Free Energy Calculations in Drug Discovery workshop is already underway, held once again at the beautiful Vertex facility in Boston. We're livetweeting the meeting for those who can't make it, and have set up a new Slack team to keep the conversation going after the meeting. There's even a job postings page to keep track of the abundant new jobs in computational chemistry and alchemical free energy calculations in industry and academia this field has created. We're thrilled to see so much activity, how far the field is come, and certainly how far the field has left to go.

Slides from my talk can be found here in PDF format.