Chodera Lab
Principal Investigator: John Damon Chodera
Institution: Memorial Sloan Kettering Cancer Center (New York, NY)
Primary Subfield: Molecular & Cell Bio
Recruitment Status: ✅ Accepting PhD Students ✅ Hiring Postdocs
Research Focus
ABSTRACT Current approaches to small molecule drug discovery are slow, expensive, and prone to failure. The abundance of data for structural biology has led to the emergence of a variety of computer-aided drug discovery methodologies aiming to leverage this structural data to predict compound affinities to prioritize compounds for synthesis in the pursuit of potency. Alchemical free energy methods, which use rigorous statistical mechanics to predict the free energy of binding, have led the way in providing useful predictions for improving or maintaining potency in hit-to-lead and lead optimization phases of structure-enabled programs. Numerous offerings---such as Schrödinger FEP+, Orion NES, CCG AMBER-TI, and the Open Force Field Consortium have emerged that provide engineered solutions with widespread industry adoption for structure-enabled discovery, integrating advances from academia that my lab has been fortunate to contribute to over the last 15 years. In contrast to physical methods such as alchemical free energy calculations, the emergence of machine learning models based on deep learning architectures has provided a complementary tool for computer-aided drug discovery. Whil…
Active NIH Awards
- 5R35GM152017-03: Teaching free energy calculations to learn (2026)
- 5R35GM152017-02: Teaching free energy calculations to learn (2025)
- 4U19AI171399-02: AI-driven Structure-enabled Antiviral Platform (ASAP) (2025)
- 1R35GM152017-01: Teaching free energy calculations to learn (2024)
- 3U19AI171399-01S1: AI-driven Structure-enabled Antiviral Platform (ASAP) (2024)
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