Explore the Agenda
8:00 am Check-In & Morning Coffee
8:50 am Chair’s Opening Remarks
Reflecting on the State of Play of AI/ML-Derived Small Molecules
9:00 am Panel Discussion: Is 2026 the Year for Demonstrating the Practical ROI of AI/ML-Integrated Discovery for Small Molecules?
This industry leaders panel will discuss the small molecule industry collaborations and advancements shaping the space, key challenges to overcome, and where the biggest opportunities remain.
- Taking stock of the strengths, weaknesses, opportunities and threats (SWOT) of AI/ML-derived small molecules
- What advancements in AI/ML x med chem x computational convergence should we be most excited about?
- How do you perceive the AI/ML-derived small molecule space? How has industry sentiment changed in the last 12 months?
- What are the technical or scientific bottlenecks that are slowing AI/ML-derived small molecule discovery?
- What are the most reliable and experimentally validated use cases for AI/ML-methods that are being integrated into the small molecule discovery funnel? And which use cases for small molecule discovery remain challenging to get right?
Applying AI/ML Methods to Predict Target Protein Folding & Binding Surfaces for Target
Enablement
9:30 am Integration of AI Approaches in Preclinical Academic Settings to Target a Challenging Solute Carrier (SLC) Target
- Combine patient-derived, multi-omic data with AI modeling to enable the discovery of underexplored transporter targets linked to neurological disease
- Identify new chemical probes that modulate transporter activity using structure-based virtual screening, molecular modeling, and rational design
- Share how integrative computational and experimental workflows provide a roadmap for expanding the druggable target landscape beyond enzymes and receptors
10:00 am Enabling Drug Discovery Through High Dimensional Data: Elucidating Novel Druggable Nodes by Connecting Disease Biology to Chemistry Through Transcriptomics
- Discuss how ML models can make omics data actionable for drug discovery
- Recognize that experimental benchmarking is essential to guide implementation
- Exploit lab-in-the-loop to improve outcomes
10:30 am Structured Speed Networking
This informal session provides the perfect opportunity to connect with industry frontrunners and key opinion leaders in the AI/ML-enabled discovery for small molecules space. Establish meaningful connections to build upon at the rest of the conference.
11:00 am Morning Break & Refreshments
Harnessing AI/ML Models to Supercharge Structure-Based Drug Design
11:30 am Holistic De Novo Drug Design at UCB
- Change the ways of working in NCE drug discovery, by combining human design, AI and physics-based approaches
- Move towards a predict-first culture
- Establish a collaborative ideation platform that makes the difference
12:00 pm Application of AI Processes to Non-Grading Molecular Glues: Case studies on GSTP1 & TRAFF2
- Discuss the application of a developed AI process for predicting target vulnerability towards non-degrading molecular glue platforms
- Highlight the ternary crystal structures of molecules bound to GSTP1 where a novel mode of binding is uncovered
- Address the ternary crystal structures of molecules disrupting the PPI of TRAF2, showing a mechanism of PPI inhibition only possible through ternary complex formation
Investigating Generative Molecular Design Models to Define Novelty in Small Molecule
Chemistry & Structure
12:30 pm Learning the Rules of Covalency: Proteome-Scale Data & Quantum-Enabled AI Unlocks Programmable Chemistry
- An overview of how EXM created a built-for-purpose data platform integrating covalent reaction design and high-throughput hardware/software innovations, to provide proteome-scale target engagement datasets with atomic-level resolution
- Understand how the data platform drives next-generation predictive and generative quantum-enabled AI for chemistry
- Showcase how EXM’s reactive chemistry generative designs go beyond human intuition and hit classically difficult-to-drug targets like transcription factors
1:00 pm Lunch Break & Networking
2:00 pm Understanding Reward Function in Reinforcement Learning
- Explore whether generative AI has the capability to generate desired molecules
- Learn how to assess quality of reward function
- Investigate what impact quality of reward function has on generation
2:30 pm DELTA (Decompose, Enumerate, Library, Transform, Atlas): The Computational Toolkit for Targeted Protein Degradation
- Showcase DELTA as an integrated, modular platform that accelerates targeted protein degradation (TPD) research
- Address how DELTA streamlines PROTAC design and optimization through systematic decomposition, enumeration, library curation, and computational profiling
- Share how DELTA integrates medicinal chemistry expertise with advanced computational analysis to deliver comprehensive, data-driven insights that support confident decision-making
3:00 pm Harnessing Pharmaceutical Superintelligence & Generative Molecular Design Across the End-to-End Discovery Funnel to Derisk Small Molecule Programs
3:30 pm Afternoon Networking Break & Scientific Poster Session
Want to share your work but not ready for the big stage just yet? The Scientific Poster Session is your prime time to share your work with peers from various backgrounds, all focused on implementing the convergence of AI with computational and medicinal chemistry tools for small molecule discovery. Gain feedback on how you can accelerate the progression of your small molecule discovery pipeline and build connections for potential collaborations to take your lead candidate from concept to IND and beyond.
4:00 pm Built at the Intersection: Chemistry First, AI-Native De Novo Small Molecule Discovery & Development
- Highlight EMMI as Terray Therapeutics’ full stack AI and experimental platform that brings together proprietary, ultra-high throughput hardware and lab automation with generative, predictive and selection AI models to aid expert scientists in developing novel solutions to some of medicine’s toughest problems
- Create your own specific and precise data and establish an integrated process and team structure that successfully deploys AI for small molecule drug discovery
- Highlight the platform and a use case
Breakout Roundtable Discussions
4:30 pm Digging Into the Challenges & Opportunities of Deploying AI/ML Methods to Facilitate Small Molecule Discovery Using Agents, Large Language Models (LLMs) & Shared Goals Across Cross-Functional Teams
Uncover the stories behind leaps and setbacks in AI/ML-guided small molecule discovery. Each roundtable will be hosted by a moderator who will share an AI/ML technology use case for small molecule discovery, its applications, technology convergence, advantages, limitations and future directions.