Zackary M. Falls PhD

Zackary Falls

Zackary M. Falls

Assistant Professor

Department of Biomedical Informatics

Jacobs School of Medicine & Biomedical Sciences

Specialty/Research Focus

Artificial Intelligence; Bioinformatics; Biomedical Informatics; Clinical Informatics; Computational Biology; Computational Chemistry; Computational Drug Discovery; Drug Design; Drug Discovery; Proteomics; Translational Research

Contact Information
77 Goodell Street, Suite 540
Buffalo, New York 14203

Professional Summary:

My group performs research that is broadly focused on drug discovery and pharmacoinformatics with a strong emphasis on the interface among structural bioinformatics, chemoinformatics, and clinical informatics. We pursue this research on three fronts: (1) development of novel algorithms and continued enhancement of the Computational Analysis of Novel Drug Opportunities (CANDO) multiscale drug discovery platform, (2) data analytics applied to electronic health records and other patient-centric datasources to identify and understand risks and health disparities associated with various diseases and treatments, and (3) application of our predictive and generative methods to numerous diseases, including non-small cell lung cancer (NSCLC), COVID-19, and opioid misuse, abuse, and overdose, with the goal of greater understanding of these indications and design of therapeutics to treat them.

I lead a data-centric computational group who leverage multiple heterogeneous datasets and libraries, e.g., chemicals, macromolecular targets, diseases/indications, electronic health record, and medicaid claims, all towards greater understanding of drug effects and mechanisms of action in a multiscale manner. My group, in close collaboration with Prof. Ram Samudrala, has integrated many data sources into our CANDO platform as part of our continuous effort to improved generation and prediction of small molecule therapeutics. We have also developed software tools and platform extensions for drug-drug interaction prediction within CANDO, RNA editing site identification (RNAsee), and small molecule-protein binding affinity prediction using machine learning (BARDOCK), and deep learning based drug design using proteomic level objectives (CGGM).

My group is currently focused on applying many of our developed methods to different indications and disease areas. First, we have applied the repurposing component of CANDO towards discovery of an effective therapeutic to treat COVID19 and/or related symptoms using already approved drugs. Secondly, we have pursued designing and synthesizing novel therapeutics for NSCLC. A much larger area of our research pertains to addiction and the opioid crisis, which involves the (1) design of novel non-addictive analgesics and/or overdose rescue drugs and (2) clinical analytics applied to a large corpus of client and claims data for alcohol use disorder patients towards illuminating overdose/abuse risks and prediction of outcomes based upon patient information.

We collaborate with numerous groups in academia and industry to accomplish our research goals. Through these close collaborations and our research program, our group strives to integrate bioinformatics, clinical informatics, data science, and computational chemistry towards identifying, elucidating, and mitigating biological and clinical problems.

Education and Training:

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


  • Assistant Professor, Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo (2022-present)
  • Research Assistant Professor, Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo (2020–2022)
  • Postdoctoral Fellow, Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo (2017–2020)
  • Graduate Student, Chemistry, University at Buffalo (2012–2017)

Awards and Honors:

  • T15 Informatics Training Fellowship Award (2017)
  • Professional Development Award (2013)
  • Marjorie Winkler Fellowship Award (2012)
  • Gordon Harris Fellowship Award (2012)
  • Merck Index Award (2012)
  • Research Education for Undergraduates - Chemistry Leadership Award (2012)
  • Ignatian Scholarship Award (2008)

Grants and Sponsored Research:

  • September 2022–August 2027
    Buffalo Research Innovation in Genomic and Healthcare Technology (BRIGHT) Short-Term Training and Education
    National Library of Medicine
    Role: Co-Investigator
  • July 2022–June 2027
    A translational bioinformatics approach to elucidate and mitigate polypharmacy induced adverse drug reactions
    National Institute on Drug Abuse
    Role: Principal Investigator
  • June 2022–June 2027
    Buffalo Research Innovation in Genomic and Healthcare Technology Education (BRIGHT Education)
    Role: Contributor
  • November 2022–October 2024
    High-performance Computing Drug Discovery Initiative
    National Institute of Standards and Technology (NIST)
    Role: Co-Investigator
  • April 2024–April 2024
    Designing and validating optimal nonaddictive analgesics using the CANDO paradigm
    National Institute on Drug Abuse
    Role: Co-Investigator
  • February 2021–January 2024
    CANDO: An effective platform for multiscale shotgun drug discovery
    Buffalo Innovation Accelerator Fund
    Role: Co-Investigator
  • June 2022–November 2022
    Iterative Learning And Automated Modular Platform For Optimum Non-Addictive Analgesic Discovery
    National Center for Advancing Translational Sciences
    Role: Co-Investigator
  • March 2021–August 2021
    CANDO virtual screen and rational design of novel anti-fungal agents against Candida albicans
    Buffalo Innovation Accelerator Fund
    Role: Consultant
  • April 2020–April 2021
    Prediction of opioid-related drug combinations using CANDO and a WNY retrospective cohort
    UB CTSI Translational Pilot Studies Award
    Role: Co-Investigator


  • Coronavirus treatment compositions and methods (provisional) (2020)

Journal Articles:

See all (18 more)


  • Falls Z, Mangione W, Samudrala R. (2023) CANDO: A multiscale computational drug discovery platform. AMIA Annual Symposium 2023. New Orleans, Louisiana (Nov), (S47) Oral
  • Falls Z, Lu CH, Jette G, Gibson W, Bednarczyk EM, Jacobs DM, Elkin PL, Leonard KE. (2023) The Effect of Mental Illness on High-Risk Opioid Prescribing for Clients with Comorbid Pain and Alcohol Use Disorder in New York State. CPDD 85th Annual Scientific Meeting. Denver, Colorado (Jun), (T140) Poster
  • Falls Z, Mullin S, Elkin PL, Samudrala R. (2023) Prediction of Drug Co-Prescription Induced Adverse Events using CANDO. AMIA 2023 Clinical Informatics Conference. Chicago, Illinois (May), (2194) Oral

Professional Memberships:

  • Association for Clinical and Translations Science (2022–present)
  • American Medical Informatics Association (2020–present)
  • Faculty Opinions (2017–present)
  • American Chemical Society (2011–present)


  • "A Precision Medicine Approach to Simulated Clinical Trials using Proteomic Ensemble Modeling" Health AI Symposium, University at Buffalo (2024)
  • "Shifting the Drug Discovery Paradigm: Multitarget, Multiscale, and Multisource" Nazareth University, Department of Chemistry & Biochemistry (2023)
  • "Professional Development Panel" NLM T15 Conference 2023, Stanford University (2023)
  • "Introduction to multiscale drug discovery and the CANDO platform" Jacobs School of Medicine and Biomedical Sciences, Medical student computer science club (2022)
  • "Shifting the Drug Discovery Paradigm: Multitarget, Multiscale, and Multisource" St. Bonaventure University, Department of Chemistry (2021)
  • "A Comprehensive Solution to Characterizing and Treating Disease" University of Rochester (2018)
  • "Dynamic Equilibria and Interactions in Cp2ZrMe2-MAO (methylaluminoxane) Catalyzed Heterogeneous Olefin Polymerization" Canisius College, Department of Chemistry and Biochemistry (2014)

Service Activities:

  • AMIA Informatics Summit 2024; Reviewer (2023–2024)
  • AMIA Informatics Summit 2024; Scientific Planning Committee Member (2023–2024)
  • Medical Student Annual Research Forum 2023; Poster Judge (2023)
  • Steering Committee — PhD Program in Biomedical Sciences (PPBS); Alternate Member (2022–present)
  • NLM T15 Informatics Training Conference; Session Moderator (2022)
  • Postdoctoral associate search - Biomedical Informatics; Committee member (2022–present)
  • Frontiers in Chemistry; Review editor (2022–present)
  • Admission Committee — PhD Program in Biomedical Sciences (PPBS); Secondary Member/Candidate Interviewer (2021–present)
  • NIH Research Education Programs (R25) - NIAID; Reviewer (2021)
  • Clinical informatics fellows admissions committee; Interviewer (2021–present)
  • Nature Machine Intelligence; Ad hoc reviewer (2021–present)
  • Molecules; Ad hoc reviewer (2021–present)
  • Data; Ad hoc reviewer (2020–present)
  • International Journal of Molecular Sciences; Ad hoc reviewer (2019–present)
  • Applied Sciences; Ad hoc reviewer (2019–present)

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Contact Information

77 Goodell Street, Suite 540
Buffalo, New York 14203