Select Page

Office Location:
206 Salk Pavilion

Mailing address:
335 Sutherland Drive
School of Pharmacy
Pittsburgh, PA 15261


Phone: 412-383-5276

Terry McGuire

Other Affiliations:
Drug Discovery Institute, Department of Structural Biology, Joint Carnegie Mellon University/University of Pittsburgh Computational & Systems Biology; Charter Member of Science Board to the US FDA


Xiang-Qun (Sean) Xie, PhD, EMBA

Professor of Pharmaceutical Sciences
Associate Dean for Research Innovation
Director of CCGS & CDAR centers
University of Pittsburgh School of Pharmacy

Research Interests

Dr. Xie leads drug discovery research teams, incorporating: 1) development & application of AI machine/deep learning (ML/DL) approaches for drug target discovery and drug development; 2) medicinal chemistry for synthesis of small molecules predicted to be active toward the target protein; and 3) biological validation of predicted small molecules.  This integrated approach has been applied to a variety of studies, however Dr. Xie’s research has primarily focused on applying the innovative technology and approach to cannabinoid research, drug abuse/addiction, osteoporosis, cancer/multiple myeloma, neurodegenerative diseases, kidney fibrosis, and ex vivo expansion of hematopoietic stem cells.  Dr. Xie also has significant expertise in pharmacometrics and systems pharmacology (PSP) analysis for in silico drug evaluation for PK/PD, toxicity, and drug-drug interactions.  On a broader level, Dr. Xie also has significant expertise with “Big Data” pharmacoanalytics clinical analyses, such as: 1) determining subtle effects of drugs and drug combinations on diseases not previously known to be affected by those medications (drug repurposing) or 2)  as well as discovery of familial, epidemiological or clinical patterns associated with a disease or destructive behavior (e.g., drug abuse). Dr Xie has led AI computational drug design and experimental drug discovery technology development with a track record of over 180 publications in CELL, Nat. Comm, PNAS, JMC, etc. As such, Dr Xie has received the AAPS Award for Outstanding Research Achievements and Brenneman Scholar Award

Technique Expertise or Resources to share

Dr. Xie has expertise in construction and application of ML/DL technologies for drug discovery (i.e., chemical genomics or chemogenomics); construction and application of disease-specific and other chemogenomics knowledgebases (e.g., Alzheimer’s disease/neurodegenerative diseases, virus/COVID-19, cardiovascular disease, hallucinogens, apoptosis/autophagy, etc.); biophysical, molecular biological and biochemical techniques for protein purification and structural elucidation, including resolution of protein 3-dimensional structure by X-ray crystallography and cryoEM; Clinical Big Data analysis; pharmacometrics & systems pharmacology (PSP).

    • Novel CB2-targeted agonists, inverse agonists and neutral antagonists with therapeutic potential (5 patents, 1 Cell, 3 JMC and 2 PNAS) and non-addictive TRPV1/CB2 ligand drugs for neuropathic pain (8 patents, AAPS J, JMC, PNAS, 3 JCIM, etc); and discovered a first negative allosteric modulator to CB2 receptor (patent)
    • First-in-class p62-ZZ chemical inhibitor for neurological diseases and tumors (2 patents and Leukemia 2016, Nat Comm 2017, PNAS 2018, Autophagy 2018). The drug compound is currently under FDA IND-enabling studies towards human clinical trial in spring 2021.
    • First-in-class INK4C/p18-targeted small-molecules (patent, 2015) for ex vivo expansion of murine hematopoietic stem cells (HSC) (Nat Comm 2015)
    • First reported CB2-target specific small-molecules as a novel approach to reduce renal fibrosis.(Kidney Int, 2018)


GPCRs agonist, inverse agonist, neutral antagonist, and allosteric modulator, multiple myeloma cell lines, Alzheimer’s disease, signal transduction, cannabinoid receptor 2 (CB2), X-ray crystallography, cryoEM, p62/sequestosome-1, p18/Ink4C, COVID-19, SARS-CoV-2

View Publications



Selected Publications

  • Xing C, Zhuang Y, Xu T, Feng Z, Xu E, Zhang C and Xie XQ* Cryo-EM Structure of Human Cannabinoid Receptor CB2-Gi Signaling Complex. Cell 2020,180(4):645-654, PMID:32004460. Cell press video: 3D protein structure of CB2-Gi
  • Jordan CJ, Feng Z-W, Galaj E, Bi G-H, Xue Y, Liang Y, McGuire T, Xie X-Q*, Xi Z-X*: Xie2-64, a novel CB2 receptor inverse agonist, reduces cocaine abuse-related behaviors in rodents. Neuropharmacology 2020, 176:108241. PMID: 32712273
  • Feng Z, Shen M, Chen H, Chen M, Liang T, Xie X-Q*: Virus-CKB: an integrated bioinformatics platform and analysis resource for COVID-19 research. Briefing Bioinformatics Jul 27;bbaa155. PMID: 32715315. DOI: 10.1093/bib/bbaa155. (Impact Factor: 6.312).
  • Teramachi J, Rebecca S, Anderson HL, Zhou D, Feng R, Myint KZ, Beumer JH, Eiseman, JL, Windle JL, Xie X-Q*, Roodman D*, Kurihara N*. “Blocking the ZZ Domain of Sequestosome1/p62 Suppresses Myeloma Cell Growth and Osteoclast Formation In Vitro and Induces Dramatic New Bone Formation in Myeloma-Bearing Bones In VivoLeukemia, 2016;30:390-8. PMID: 2015:1599270
  • Gao Y, Yang P, Shen HM, Yu H, Xie ZJ, … Cheng T* and Xie XQ*Small-molecule inhibitors targeting INK4 protein p18INK4C enhance ex vivo expansion of haematopoietic stem cells”, Nature Communications, 2015, 6:6328. PMID: 25692908;
  • Zhang Y, Wang, LR, Feng ZW, Cheng T, Gao YD and Xie XQ*StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics Knowledge base for Target Identification and Systems-Pharmacology Research”, J Chem Inf Model. 2016, 56 (10), pp 1995–2004. PMID: 27643925
  • Chen M, Jing Y, Feng Z*, andXie X-Q*. DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs. Chem. Inf. Model. 2019, 59 (4):1283–1289. PMCID: PMC6758544
  • Hu Z, Jing Y, Xue Y, Fan P, Wang L, Vanyukov M, Kirisci L, Wang J, Tarter RE and Xie X-Q*. Analysis of Substance Use and Its Outcomes by Machine Learning: II. Derivation and Prediction of the Trajectory of Substance Use Severity. Drug and Alcohol Dependence. 2020, 206:107604; PMID: 31615693.
  • Zhang H, Ma SF, Feng ZW, Chai YF, Wang LR and Xie XQ*Cardiovascular Disease-specific (CVD) Chemogenomics Knowledgebase-guided Target Identification and Drug Synergy Mechanism Study of A Combination of Herbal Medications. Scientific Reports, 2016; 28; 6:33963. DOI:1038/srep33963
  • Yang P, Wang L, Feng R, Almehizia AA, Myint KZ, Ouyang Q, Alqarni MH, Xie XQ*: “Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation.” J Med Chem 2013, 56(5):2045-2058. PMID: 23406429



Lab website(s): 


Lab Members (Faculty of CCGS Center)

Junmei Wang Associate Professor
Zhiwei Feng Assistant Professor
Jaden Jun Research Assistant Professor
Ying Xue Assistant Professor (Dept. of Pharmacy & Therapeutics)
Terry McGuire Scientific Administrator & Res. Assistant Professor
Xibing He Research Scientistr
Viet Man Research Scientist