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Chodera lab // MSKCC

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Chodera lab // MSKCC

Changing drug discovery one ratio of partition functions at a time

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NEWS

July 20, 2015

Posters from the Computer Aided Drug Discovery (CADD) GRC

July 20, 2015/ John Chodera

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
July 20, 2015/ John Chodera/ Comment
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posters, takeaways, cadd grc, conferences

John Chodera

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Chodera lab // MSKCC

The Chodera lab at the Memorial Sloan-Kettering Cancer Center

RECENT PUBLICATIONS

Featured
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Nov 17, 2024
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
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Nov 17, 2024
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Nutmeg and SPICE: Models and data for biomolecular machine learning
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Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance
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Machine-learned molecular mechanics force fields from large-scale quantum chemical data
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RECENT NEWS

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ELLIS ML4Molecules Workshop in Berlin
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Postdoctoral Fellow Maria A. Castellanos wins poster prize at Computational Medicinal Chemistry School for AlphaFold-based prediction of antiviral spectrum
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RECENT TWEETS