From Hype to Practice: Where AI Actually Helps in Drug Discovery

Thursday, November 20, 2025 at 9 AM (PT) | 12 PM (ET) | 6 PM (CEST)

Reserve Your Webinar Seat

Broadcast of the recording from the 2025 CDD Canadian User Group Meeting (Toronto, Canada).

Session Overview

This panel brings together three complementary perspectives across the drug discovery ecosystem:

Academic lab: Jon Stokes (Stoked Bio and McMaster University), whose group develops new antibiotics and antifungals using AI-guided methods under real-world data constraints.
Computational CRO: Josh Pottel (Molecular Forecaster), who leads an in-silico drug discovery services team working across diverse targets and clients.
Industry platform: Erin Davis (X-Chem), who focuses on using DNA-encoded libraries and ML to systematically map protein–ligand structure–function relationships.

Moderated by James White (CDD), the conversation moves from high-level strategy to specific technical challenges: model domains of applicability, data limitations in ADMET modeling, generative design under synthetic constraints, and the practical realities of deploying AI in active drug discovery programs.

The panel also addresses how CDD Vault users and data owners more broadly should think about metadata, ontologies, and data curation today if they expect to build or consume useful AI/ML models tomorrow.

What You Will Learn

Identify realistic use cases for ML/AI in small-molecule drug discovery, and distinguish them from “solution in search of a problem” projects.
Describe how data volume, assay design, and biological complexity limit model performance and what can be done about it.
Outline a pragmatic approach to organizing assay and registration data (e.g., in CDD Vault) to support future ML efforts, including the role of ontologies and standardized metadata.
Understand emerging tools and approaches (foundation models, generative models with synthetic constraints, DEL structure–function mapping) and how they might integrate into your pipeline.
Articulate different strategies for balancing openness (methods, challenges, shared data) with IP protection around actual chemical matter.
Apply practical career and team-building advice to recruit, train, or become scientists who are comfortable working at the interface of biology, chemistry, and computation.

Who Should Watch

Computational and medicinal chemists evaluating ML/AI tools
Biologists and pharmacologists interested in moving toward data-driven workflows
Informatics, data, and platform teams administering CDD Vault or similar systems
Leaders at biotech, CROs, and academic labs planning AI-enabled discovery programs
Early-career scientists considering a transition into computational roles

Reserve your spot today!

Jon Stokes, PhD

Co-founder and CSO of Stoked Bio and Assistant Professor at McMaster University

Dr. Jon Stokes is the Co-founder and CSO of Stoked Bio and Assistant Professor at McMaster University, focusing on AI-driven drug discovery for challenging infectious diseases and cancers. In his academic role, he develops and applies artificial intelligence methods to discover novel antibiotics and advances computational approaches to understand bacterial cell physiology in complex infection settings. He has extensive experience in machine learning applications for antibiotic discovery and has contributed to breakthrough research in antimicrobial resistance solutions. Dr. Stokes completed his PhD and postdoctoral training in microbiology, chemical biology, and artificial intelligence. He is recognized for his pioneering work in leveraging AI for drug discovery, particularly in developing next-generation antibiotics with expanded capabilities over current state-of-the-art treatments.

Erin Davis, PhD

CTO at X-Chem, Inc.

Erin Davis is the Chief Technology Officer at X-Chem Inc., where she leads enterprise-scale computational drug discovery and R&D data strategy. She oversees the integration of DNA-encoded library screening, machine learning, and computational chemistry into an advanced data-driven discovery platform. Previously, Dr. Davis served as Senior Vice President of Enterprise Informatics at Schrödinger, directing the global development of LiveDesign and related informatics solutions. Earlier in her career, she held roles at the Cambridge Crystallographic Data Centre and ChemAxon, focusing on scientific relations, informatics integration, and software adoption across the pharmaceutical industry. Dr. Davis earned her PhD in Chemistry from the University of Montana, specializing in computational chemistry, and is recognized for her expertise in data infrastructure, AI/ML applications in drug discovery, and translational informatics strategy.

Josh Pottel, PhD

CEO at Molecular Forecaster

Josh Pottel is the Chief Executive Officer of Molecular Forecaster Inc., a computational chemistry company specializing in custom software and modeling services for drug discovery. He leads efforts to integrate structure-based design, cheminformatics, and predictive modeling into practical workflows for academic, biotech, and pharmaceutical partners. Before founding Molecular Forecaster, Dr. Pottel conducted postdoctoral research at the University of California, San Francisco as an NIH-funded scholar, where he focused on medicinal and pharmaceutical chemistry and participated in the UCSF–Stanford CERSI Startup 101 program. He earned his PhD in Chemistry from McGill University, where his research centered on computer-aided drug design and molecular modeling. Dr. Pottel is recognized for his expertise in computational drug discovery, structure-based modeling, and applying AI-driven methods to collaborative R&D programs.

James White, PhD

Collaborative Communications at CDD Vault

James White is Director of Collaborative Communications at Collaborative Drug Discovery (CDD Vault), focusing on scientific communication and digital media solutions for biotechnology research organizations. Previously, he served as Associate at Ropes & Gray and Project Manager at Hera Health Solutions, where he developed venture capital networking platforms and provided support for defense grant applications. He completed his PhD in Cell and Developmental Biology at Vanderbilt University and holds a BS in Biopsychology, Cognition, and Neuroscience from the University of Michigan. Dr. White has extensive experience in strategic business development, project management, and fostering partnerships within startup ecosystems, with expertise in communicating complex scientific research to diverse audiences.