Xiang Qun Sean Xie

Dr. Xie has brought his expertise in AI machine-/deep-learning (ML/DL) chemogenomics systems pharmacology and medicinal chemistry drug design discovery into the cutting-edge translational R&D as well as clinical data mining and outcomes pharmacoanalytics. This includes GPU-accelerated chemogenomics-knowledge based small molecule probe design and development for target-specific neurological disorders, multiple myeloma, osteoporosis and hematopoietic stem cell drug discovery by using integrated approaches of computational system pharmacology and virtual screening, structural biophysics, HTS bioassay validation and medicinal chemistry synthesis. His developed multidisciplinary research technology has led to his successful publication in 2020 CELL: 3D Cryo-EM Structure of Human Cannabinoid Receptor CB2-Gi Signaling Complex (PMID:32004460).<br><br>As proof of our developed technologies above, Xie lab has published: i) 3D cryo-EM structure of cannabinoid receptor CB2/Gi signaling complex (Cell, 2020) and discovery of novel CB2 agonists, inverse agonists, neutral antagonists and allosteric modulators with therapeutic potential for cocaine-attenuation, kidney fibrosis and osteoporosis (5 patents, 3 JMC, 2 PNAS and Kidney Int.); ii) First-in-class p62-ZZ drug molecules (patents and Leukemia 2016, Nat Comm 2017, PNAS 2018); iii) First INK4C/p18-targeted drug (patent, 2015) for ex vivo expansion of murine and human hematopoietic stem cells (HSC) (Nat Comm 2015 and Sci Reports 2015). Xie received 2014 AAPS Award for Outstanding Research Achievements

1) <strong>Artificial Intelligence Generative Chemistry Design of Target-specific Scaffold-Focused Small Molecule Drug Libraries</strong>. Bian Y, Hou G, and <strong>Xie X-Q*</strong>. <strong>Book Chapter 31</strong>, 2023 in <em>The Quintessence of Basic and Clinical Research (G</em>. Jagadeesh), <em><strong>Springer Nature</strong></em>, ISBN 978-981-99-1283-4 (Book). 2) <strong>Blood-Brain Barrier Permeability Assessment for Small Molecule Drug Discovery Using Computational Techniques</strong><em>. </em> Jing YK and <strong>Xie X-Q* </strong> Chapter 45 in Book: <em>Oral Bioavailability and Drug Delivery</em>: From Basics to Advanced Concepts and Applications. <em><strong>Wiley </strong></em>in Drug Discovery and Development). (pp.857-870), January 12, 2024. SN - 9781119660651 <em>Wil