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.

Posters from the Computer Aided Drug Discovery (CADD) GRC

Several members of the lab (John Chodera, Sonya Hanson, Patrick Grinaway, and Julie Behr) are here at Mount Snow, VT for the Computer Aided Drug Discovery Gordon Research Conference (CADD GRC).

A number of folks have asked for copies of our posters, so here they are!

 

• John Chodera - YANK, an open-source GPU-accelerated Python framework for alchemical free energy calculations
• Julie Behr - Finding resistance mutations with alchemical free energy calculations
• Sonya Hanson - Comparing measured and calculated free energies of binding using high-throughput fluorescence-based measurements of kinase inhibitor affinity

Kinase Inhibitor Dorm Room Poster!

Postdoc Sonya Hanson and grad student Julie Behr have collected all 27 FDA approved small molecule kinase inhibitors into a poster suitable for your lab wall or undergrad student's dorm room! A bit more official information on the more recently approved molecules can be found here and an interesting paper that covers the first 23 of these and the types of inhibitors found can be found here. Happy hanging!  [PDF]

[Note: This poster was updated on June 1, 2015 because @mvkrier spotted that it had an uncommon tautomer for regorafenib. This prompted a further search, and it turns out that the original version also had an uncommon tautomer for ruxolitinib. Somehow importing the molecules by their names (e.g. 'regorafenib') in marvinsketch gave us the wrong tautomers. What a great opportunity to mention the Let's not forget tautomers paper by Yvonne Martin! Also... Isn't twitter great?]