Smarter Molecules, Faster Cures: AI-Powered Advances in Small Molecule Drug Discovery

Date: October 25, 2025 @ 9:00 am – @ 3:00 pm
Location: 1633 Old Bayshore Hwy #280, Burlingame, CA 94010

Join us for a dynamic workshop exploring how AI is transforming small molecule drug discovery. This event gathers top scientists, industry leaders, and technology innovators to share cutting-edge research and real-world applications—from generative molecule design and high-throughput screening to in silico toxicity assessment. Discover how AI is shortening the path from ideas to impact in the world of therapeutics.

Workshop Agenda:

Time	Title	Speakers
9:00 – 9:05 AM	Welcome Remarks from CABS	Liping Meng, CABS STC Co-chair, Gilead
9:05 – 9:10 AM	Introduction of the Workshop and the Speakers	Alex Yang, CABS STC Co-chair, Vir Biotechnology
9:10 – 9:45 AM	Navigate Synthesizable Chemical Space with Generative Modeling	Wenhao Gao， Stanford University
9:45 – 10:20 AM	Powering NextGen Therapeutics with High-Throughput Proteomics: From Molecular Glues to Covalent Drug Discovery	Jin Wang， Director of Baylor College of Medicine
10:20 – 10:50 AM	Bridging Physics and AI: Hybrid Approaches for Accelerated Drug Discovery	Yuxing Peng,  NVIDIA
10:50 – 11:00 AM	Coffee Break
11:00 – 11:35 AM	Era of Machine-Integrated Drug Discovery	Zhe Wu, Director of Computer Aid Drug Discovery, Exelixis
11:35 – 12:10 AM	In Silico Screening: Toxicology assessment of impurities	Alejandra Trejo-Martin, Scientist, Gilead
12:10 – 12:45PM	Leveraging Generative AI to Develop CRBN Molecular Glue Libraries for Efficient HTS and Rational Design	Hongbo Zhang, VP of Drug Discovery, HitChem
12:45 – 1:15PM	Q&A	Liping Meng, CABS STC Co-chair, Gilead
1:15 – 3:00 PM	Lunch and Networking

Speakers:

Alejandra Trejo-Martin: Alejandra Trejo-Martin is a Scientist in the Environmental and Occupational Toxicology group at Gilead Sciences.  Her responsibilities include evaluating the Qualitative Structure Activity Relationships (QSAR) of impurities in pharmaceuticals and authoring documentation to support regulatory compliance, occupational health and safety needs and exposure limits, as well as the establishment of permitted acceptable daily exposures for cleaning validation. Her background includes extensive experience in medicinal chemistry. At Gilead she was highly involved in the HIV and HCV programs, and at prior companies was also engaged with a variety of targets in the areas of inflammation, cardiovascular and virology diseases. She has worked in several collaboration efforts with the Health and Environmental Sciences Institute (HESI), and IQ DruSafe Impurities Safety Working Group and has several peer review publications in the field of occupational tox pharm impurities and product quality. She has a Bachelor of Science degree in Chemical Pharmaceutical Biology from the Universidad Nacional de Mexico as well as an MBA from the Golden Gate University.

Jin Wang: Dr. Wang is currently the Michael E. DeBakey, M.D., Endowed Professor in Pharmacology and the Director of Center for NextGen Therapeutics at Baylor College of Medicine. Dr. Wang’s research centers on chemistry and serves biology, spanning from chemical biology tools and method development to rational design of therapeutics, including small molecule inhibitors, protein degraders, and antibody-drug conjugates. He built a highly integrated biotech-like academic drug discovery group with expertise including high throughput docking, MD simulations, medicinal chemistry, biochemical and cell biology assays, in house DMPK assays, and animal models for therapeutic efficacy testing.

Zhe Wu: Zhe is a computational chemist with nine years of industrial experience in drug discovery and team leadership. Over the course of his career, he has served as key inventor for two first-in-human molecules and seven lead/backup compound scaffolds. His expertise spans machine learning platform development and implementation, as well as knowledge-based drug design and optimization across multiple drug modalities. Zhe earned his Ph.D. in Chemistry from the University of Wisconsin–Madison and conducted postdoctoral research at the University of Illinois Urbana–Champaign. He subsequently held research roles at Merck and Johnson & Johnson, where he helped initiate AI-driven approaches for ligand on-target/off-target and ADME predictions. 

Zhe is currently the Director of Computer-Aided Drug Discovery at Exelixis, where he leads efforts to integrate computational methods and machine learning into small molecule drug discovery, driving a predict-first culture to accelerate the path from idea to clinic.

Wenhao Gao: Dr. Wenhao Gao is an incoming Assistant Professor in the Department of Chemical and Biomolecular Engineering and a member of Penn’s new data science initiative, Innovation in Data Engineering and Science (IDEAS). He earned his Ph.D. in Chemical Engineering at MIT, where he focused on integrating generative AI with chemical synthesis to accelerate the design of novel functional molecules. Prior to his Ph.D., he received his B.S. in Chemistry from Peking University and his M.S.E. in Chemical and Biomolecular Engineering from Johns Hopkins University. Wenhao’s research focuses on using computational techniques to advance molecular discovery, encompassing machine learning, generative modeling, molecular modeling, and molecular design, with applications in therapeutics, sustainability, and energy. He is currently a postdoctoral researcher at Stanford University and will begin his faculty appointment at Penn in January 2027. He will start recruiting students through the December 2025 application cycle, as well as postdocs, interested in building new AI frameworks for molecular discovery.

Yuxing Peng: Scientific Software Engineer Bionemo Research, NVIDIA

Hongbo Zhang: Dr. Hongbo Zhang is the Vice President of Drug Discovery Service at HitChem, where he leads early-stage small-molecule discovery platforms. His work encompasses the design of compound libraries, delivery of integrated chemistry services, and 2D molecular generation. Since joining HitChem in 2019, he has directed multiple early discovery programs and successfully advanced several small-molecule candidates into clinical development.

With over 11 years of experience in innovative small-molecule drug R&D and project management, Dr. Zhang has led the discovery and preclinical development of four small-molecule drug candidates that have received clinical trial approval. 

Dr. Zhang earned his Ph.D. in Organic Chemistry from Nankai University. He has served as a medicinal chemistry lead and project manager in both CROs and leading biotech companies, with a strong track record of translating scientific innovation into clinical assets. His expertise spans medicinal chemistry, preclinical development, and cross-functional project leadership.

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Sponsored by HitChem

HitChem been focusing on identifying hit compounds for novel targets since 2018. The team has successfully helped clients discover many early-stage candidates, utilizing high-quality libraries for HTS, unique HTVS workflows, and 2D molecule generation model. 

Our capabilities span both dry and wet lab chemistry products and services. In the wet lab, we provide comprehensive chemistry services and custom compound libraries, including molecular glue, highly diverse libraries, CNS, cyclic peptide and covalent libraries. In the dry lab, we offer advanced techniques such as CADD, MD simulations, cheminformatics, and molecular generative models.