Zackary Falls

Dr. Zackary Falls is an Assistant Professor in the Department of Biomedical Informatics at the Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, where he leads a data-centric computational laboratory focused on drug discovery and pharmacoinformatics.

Education & Training

• PhD, Computational Chemistry, University at Buffalo, 2017
• BS, Chemistry, Canisius College, 2012
• NLM T15 Postdoctoral Fellowship, Jacobs School of Medicine and Biomedical Sciences, 2020

Research Interests

His group integrates structural bioinformatics, chemoinformatics, and clinical informatics to develop and apply the multiscale CANDO drug-discovery platform. Current thrusts include:

• AI-driven design of non-addictive analgesics and overdose-rescue drugs targeting the opioid crisis.
• Repurposing FDA-approved drugs against COVID-19.
• Rational design of combination therapies for KRAS-driven non-small-cell lung cancer.
• Large-scale analytics on EHR and Medicaid claims to understand health disparities in addiction treatment.

Scientific Awards

• Sinsheimer Scholar Award 2024
• T15 Informatics Training Fellowship Award 2017
• Marjorie Winkler Fellowship Award 2012, Gordon Harris Fellowship Award 2012, Merck Index Award 2012

Funding & Grants

Since 2020, Dr. Falls has served as PI or Co-I on grants totaling ≈ $35 million from NIH (NIDA, NCATS, NLM), NIST, Empire AI, and private foundations. Key projects include:

• Principal Investigator, “A translational bioinformatics approach to elucidate and mitigate polypharmacy-induced adverse drug reactions,” NIDA, $1.05 M, 2022-2027.
• Co-Principal Investigator, CTSA SUNY Buffalo Hub, NCATS, $29.2 M, 2025-2031.
• Co-Investigator, “BRIGHT Short-Term Training,” NLM, $0.67 M, 2022-2027.

Group & Collaborations

He leads the Falls Group, currently mentoring three trainees and collaborating closely with Prof. Ram Samudrala’s team and multiple academic/industry partners. The lab is housed within UB’s Center for Computational Research and the Witebsky Center for Microbial Pathogenesis and Immunology.