04 -05
November

From Small Molecules to Sequences:
Prepare For a New Discovery Landscape

Name: Chemaxon - How Can Technology Bridge Silos within Drug Discovery?
Start: 2025-09-09T08:00
End: 2025-11-4T18:00
Location: Frankfurt - Design Offices Weisenhüttenplatz, Germany

Design Offices Frankfurt Wiesenhüttenplatz, Germany

What is Certainty Discovery

Join us for the latest Certainty customer summit: Certainty Discovery. This two-day event showcases the combined expertise of Certara, Chemaxon, and their global community of customers, empowering scientists and research informaticians to achieve greater certainty in drug discovery.

Day 1 features a scientific conference with renowned industry speakers discussing the impact of new modalities on therapy discovery.

Day 2 focuses on practical solutions offered by our discovery software suite, including D360, Certara AI, Design Hub, Compound Registration and Marvin. Don’t miss this opportunity to advance your research!

Why you should attend

Learn successful strategies for navigating the informatics challenges posed by sequence-based modalities.

Discover our combined capabilities and future vision, including the application of deep learning to text search, optical structure recognition, property prediction model retraining, and more. Discuss how our experts can support you.

Connect with fellow Certara and Chemaxon customers who share your passion for drug discovery.

Our Agenda

Our Speakers

Filip Miljković
Associate Principal AI Scientist AstraZeneca
Dr. Filip Miljković holds an MPharm degree from the University of Niš, Serbia, and a PhD degree in Computational Life Sciences from the University of Bonn, Germany. In 2020, he joined AstraZeneca, Sweden where he currently works as an Associate Principal AI Scientist in Medicinal Chemistry within the Department of Early Cardiovascular, Renal and Metabolism. He also maintains a close connection to academia, remaining affiliated with his former academic group at the University of Bonn, Germany, and holds a visiting researcher position at Uppsala University, Sweden.

Claire Bellamy
Senior Manager, Product Management Pfizer
Claire is currently product manager for proteomics related systems at Pfizer and recently led projects in transcriptomics. After gaining an MBA from Loughborough University, Claire led the Pistoia Alliance HELM project which established HELM across the life science community as the preferred representation of complex biomolecules, gaining recognition by ISO and supported the EBI ChEMBL and PubChem teams to add HELM to their public datasets. Prior to this, Claire worked for AstraZeneca for 13 years as project manager or global business analyst for various projects including AZ-wide ELN implem

Nathan Brown
Independent Consultant
Globally recognised as a thought-leader in cheminformatics and computational drug discovery, Nathan is the inventor of the first multi-objective de novo molecular design system, published in 2004, and has published over 50 papers and four books on the field. Nathan is the 2017 recipient of the Corwin Hansch Award – an award given by the Hansch-Fujita Foundation for significant contributions to the field of computer-aided drug design. He is also an elected Fellow of the Royal Societies of Chemistry, Biology, and The Arts. 

John Cumming
Expert Scientist and Group Leader in Medicinal Chemistry Roche
John is currently Expert Scientist and Group Leader in Medicinal Chemistry at Roche pRED in Basel, Switzerland. He has led chemistry teams on multiple projects in several disease areas and played a leading role in the introduction of a next generation informatics environment for medicinal chemists facilitating improved data visualisation and analysis, and prediction-led compound design. He also co-organises international medicinal chemistry conferences as a member of the Fine Chemicals Group committee of the SCI.

Xin Zhang
Senior Director of Cheminfo and Platform Integration Cellarity
Xin Zhang is the Senior Director of Cheminformatics and Platform Integration at Cellarity, where he leads the development of the cheminformatics roadmap and builds platforms to leverage smallmolecule data to support lead optimization research programs. Previously, he played a key role in Scientific Computing at X-Chem, focusing on developing software tools for DNA-Encoded Library (DEL) design and advancing AI/ML strategies for DEL screening hit identification. Before X-Chem, he served as the IT Business Partner at Celgene, where he developed the R&D IT roadmap and spearheaded multiple informatics initiatives to support Celgene’s Cambridge R&D site

Sameh Eid
Associate Scientific Director – Digital, Data, IT Healthcare Merck
Sameh Eid is a trained pharmacist who earned his Ph.D. in computational drug design from the University of Basel. He then joined the BioMed X Innovation Center in Heidelberg, where he developed novel computational methods to optimize protein kinase selectivity. Since 2017, Sameh has been part of the Healthcare Digital, Data & IT team at Merck, focusing on research data systems and the integration of biologics and ADC with processing and analysis tools, including Certara D360.

Shijun Yu
Senior Scientist, Project Lead Roche
With 16+years of experience in the Roche Pharma R&D informatics, Shijun has developed a deep expertise in building end-to-end biological workflows with FAIR principles, establishing information and data models for the emerging areas, and facilitating the data integration, querying and visualization to accelerate the drug discovery. In the last five years, she managed and developed the D360 platform as the key portfolio dashboard to advance the data-driven decision-making in Roche Pharma Early Research and Development (pRED) organization, spanning cross-therapeutic areas and modalities (i.e. small molecule, oligo, biologics, and gene therapy).

Thomas Fox
Principal Scientist Computational Chemistry Boehringer Ingelheim
Thomas Fox studied Chemistry at the Technical University of Munich, where he also completed his Ph.D. in Theoretical Chemistry in 1993. His doctoral research focused on solvation effects on UV spectra of small organic molecules. This was followed by a postdoctoral stay at the University of California, San Francisco (UCSF) from 1993 to 1996, where he performed molecular dynamics simulations and free energy calculations and contributed to the AMBER forcefield development. Since 1996, Thomas has been working as a Principal Scientist in the computational chemistry group at Boehringer Ingelheim in Biberach, Germany.

Miklos Feher
Senior Director, Computational Chemistry X-Chem
Dr. Miklos Feher is Senior Director of Computational Chemistry at X-Chem Inc., where he focuses on the discovery of novel drugs for challenging biological targets and the advancement of computational tools to support this mission. With over 30 years of experience leading computational chemistry teams in the pharmaceutical and biotech industries, Dr. Feher has made significant contributions to drug discovery, including 15 patents, several compounds in clinical development, 105 peer-reviewed publications, and two textbooks.

Gian Marco Ghiandoni
Associate Principal AI Engineer | Scaled AI and Chemistry (SAIC) Tech Lead AstraZeneca
Giammy is a cheminformatics and machine learning engineer at AstraZeneca whose role is to bridge science and technology to accelerate drug discovery programs. His platform, named Augmented DMTA, develops and integrates scaled solutions across the discovery pipeline. These include chemistry services, molecular property and retrosynthesis prediction capabilities, and agentic systems.

J. Christian Baber
Chief Portfolio Officer The Pistoia Alliance
Christian Baber, is a chemist by training and holds undergraduate and PhD degrees in computational chemistry with a focus on AI techniques to assess the synthetic accessibility of de novo design compounds. Christian continued this work with a post-doctoral fellowship on the automated design of targeted combinatorial libraries at the Department of Knowledge Engineering, Osaka University, Japan before moving into industry initially as a computational chemist and cheminformatician. Christian has a wide breadth of R&D experience across companies ranging from startups to large pharma with a focus on informatics and predictive modeling for drug discovery but has also managed development systems and lab & automation teams including compound management and high-throughput purification.

David Lowis
Executive Director, Scientific Informatics Certara
For more than 15 years, David has spearheaded the design and development of D360, expanding from small molecule discovery into biologics and other sequence-based modalities and pre-clinical research. He is a subject matter expert for D360 deployments examining scientific data workflows for discovery, preclinical, clinical and translational science.

Matthias Gehringer
Tübingen Professor Eberhard Karls University
Matthias studied chemistry at the Karlsruhe Institute of Technology (KIT; Germany), the Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM; France), and the University of Heidelberg (Germany). He obtained his doctorate from the University of Tübingen (Germany) where he worked in the group of Prof. Stefan Laufer on reversible and irreversible inhibitors of the protein kinase JAK3. As a postdoc at the Swiss Federal Institute of Technology (ETH) Zürich (with Prof. Karl-Heinz Altmann), he focused on the total synthesis of complex natural products from the mycolactone family. In 2019, he was appointed as Assistant Professor for Medicinal Chemistry at the Institute of Pharmaceutical Sciences, University of Tübingen.

Piet van der Graaf
SVP, Quantitative Systems Pharmacology Certara
Piet van der Graaf is Senior Vice President and Head of Quantitative Systems Pharmacology at Certara and Professor of Systems Pharmacology at Leiden University. From 2013-2016 he was the Director of Research of the Leiden Academic Centre for Drug Research. From 1999-2013 he held various leadership positions at Pfizer in Discovery Biology, Pharmacokinetics and Drug Metabolism and Clinical Pharmacology. He was the founding Editor-in-Chief of CPT: Pharmacometrics & Systems Pharmacology from 2012-2018 before becoming Editor-in-Chief of Clinical Pharmacology & Therapeutics. 

Adrian Stevens
Chief Product Officer Chemaxon
Adrian Stevens joined Chemaxon as Chief Product Officer in 2022. Adrian has spent approximately 15 years working in Life Sciences software companies, in product management roles for most of his time. As a computational chemist at BioFocus PLC, over the course of nearly 10 years, he supported a wide range of areas in therapeutic research, from oncology, metabolic diseases, autoimmune and pain-based medicines. During this time, he specialized in designing small molecule drugs that targeted protein kinases and GPCR proteins, leading to a number of scientific publications and patents. Adrian has a PhD in Computational Chemistry from the University of Portsmouth.

Robert Aspbury
President Certara Predictive Technologies
Rob Aspbury, PhD, is the President of Certara’s Predictive Technologies. Prior to this appointment, he served as Simcyp’s Chief Operating Officer. Simcyp provides Population-based Pharmacokinetic Modeling which is used during the drug development process. These software platforms include Quantitative Systems Pharmacology (QSP), Quantitative Systems Toxicology and Safety (QSTS) and physiologically-based pharmacokinetic (PBPK) technology. Dr. Aspbury brings more than 17 years’ commercial and scientific leadership experience with Covance to Certara. Dr. Aspbury was appointed Global Finance Director for Covance’s Clinical Pharmacology Services Division in 2003 and was rapidly promoted within the division to Managing Director, then Vice President, Europe, and later Vice President and General Manager, Global.

Papp Ákos
Senior Product Manager Chemaxon
Ákos Papp has 30+ years of experience in cheminformatics. He joined Chemaxon in 2007 to design and lead the development Compound Registration. Today he is the Product Manager of the controlled substance detection and tariff coding systems and is also a member of the Steering Committee of the Controlled Substance Compliance and Shipping Community of the Pistoia Alliance.

Richard Jones
Senior Vice President Chemaxon
Richard Jones is currently SVP of Chemaxon an industry-leading cheminformatics company. Prior to joining Chemaxon Richard worked in a variety of different chemistry related companies. Richard helped found eChemicles as CEO, which develops technology that converts waste CO2 to chemicals using solar energy. He currently resides as a board member there. Before eChemicles, Richard worked for ThalesNano in a variety of positions from Head of Chemistry to CEO helping to develop the R&D 100 Award winning products as well as implementing their Lab of the Future strategy. Richard has also worked as CEO for InnoStudio, a scientific incubator company, helping to develop nanoformulation technology that reduces pesticide application by over 20 times.

Michael Hofmann
Research Scientist & System Consultant Merck KGaA
1998 Master of Science in Food Chemistry, University of Hohenheim 1999 – 2001 System Consultant, IBM 2001- Research Scientist & System Consultant, Merck KGaA

Roland Knispel
Senior Product Manager Chemaxon
Roland Knispel is responsible for the Core Cheminformatics product portfolio at Chemaxon, among others including structure representation, descriptor generation/prediction, Naming, and virtual library enumeration tools. Prior to that he worked 10+ years in various product management roles at Chemaxon, leading initiatives in both biologics and small molecule registration. He and his team contributed extensively to the Pistoia Alliance HELM project establishing HELM as a widely adopted representation for complex biomolecules.

William McCoull
Director, Oncology Medicinal Chemistry AstraZeneca
Bill received his D.Phil in organic chemistry working in lab of Prof. Sir Jack Baldwin at the University of Oxford in 1996. After postdoctoral research with Prof Jeff Winkler and Prof Franklin Davis in Philadelphia he returned to the UK and joined AstraZeneca in 2000. He worked first at the Alderley Park, Macclesfield site before moving to Cambridge, UK in 2015 where he is currently a Director in Oncology chemistry.

Richard Jones
Senior Vice President Chemaxon
Richard Jones is currently SVP of Chemaxon an industry-leading cheminformatics company. Prior to joining Chemaxon Richard worked in a variety of different chemistry related companies. Richard helped found eChemicles as CEO, which develops technology that converts waste CO2 to chemicals using solar energy. He currently resides as a board member there. Before eChemicles, Richard worked for ThalesNano in a variety of positions from Head of Chemistry to CEO helping to develop the R&D 100 Award winning products as well as implementing their Lab of the Future strategy. Richard has also worked as CEO for InnoStudio, a scientific incubator company, helping to develop nanoformulation technology that reduces pesticide application by over 20 times.

Filip Miljković, Claire Bellamy, Nathan Brown, John Cumming, Xin Zhang, Sameh Eid, Shijun Yu, Thomas Fox, Miklos Feher, Gian Marco Ghiandoni, J. Christian Baber, David Lowis, Matthias Gehringer, Piet van der Graaf, Adrian Stevens, Robert Aspbury, Papp Ákos, Richard Jones, Michael Hofmann, Roland Knispel, William McCoull, Richard Jones

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We are at the intersection of scientific expertise and IT excellence working alongside our clients for 25 years to deliver products with outstanding performance based on scientific understanding. We joined Certara in 2024 to help increase the success rate of drug development. Our combined capabilities close gaps in the design-make-test-analyze cycle, bring promising leads into biosimulation and speed up the launch of new medicines. www.chemaxon.com

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Chemaxon Innovation Spotlight : Celebrating 25 years of innovation in drug discovery

From Small Molecules to Sequences: Prepare For a New Discovery Landscape

<img class="lazy" decoding="async" src="data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%2012%2016'%3E%3C/svg%3E" data-src="https://proventainternational.com/wp-content/uploads/2020/12/location.png" >Design Offices Frankfurt Wiesenhüttenplatz, Germany

Why you should attend

Our Agenda

Day 1 – Tuesday, 4th November 2025

Registration & Coffee Break

Welcome Robert Aspbury, President, Certara Predictive Technologies

From Small Molecules to Sequences: Expanding the Informatics Landscape Adrian Stevens, Chief Product Officer, Chemaxon

Molecular Design Platforms: Integrating Chemists, Biologists, and Machines Nathan Brown, Independent Consultant

One Ring to Rule Them All? The Challenges of Macrocyclic Peptide Drug Design John Cumming, Expert Scientist and Group Leader in Medicinal Chemistry, Roche

Biomolecular representation in the real world: HELM and complex polymers Claire Bellamy, Senior Manager, Product Management, Pfizer

Modeling a (new) Modality: Computational Tools to Support Peptide Projects Thomas Fox, Principal Scientist Computational Chemistry, Boehringer Ingelheim

Lunch & Tech Corner

Day 1 – Afternoon Session From 2pm

Scientific Informatics Challenges in the Changing Discovery Landscape J. Christian Baber, Chief Portfolio Officer, The Pistoia Alliance

Gaining Molecular Insights from DEL Data through Pharmacophores Miklós Fehér, Senior Director, Computational Chemistry, X-Chem

Closing the Design-Make-Test-Analyze Loop: Interplay Between Experiments and Predictions Drives PROTACs Bioavailability Filip Miljković, Associate Principal AI Scientist, AstraZeneca

Warhead Chemistry for Targeted Covalent Inhibitors: Present Insights, Future Prospects Matthias Gehringer, Tübingen Professor, Eberhard Karls University

Drinks & Tech Corner

Gala Dinner

Day 2 – Wednesday, 5th November 2025

Registration & Coffee Break

Enabling AI-driven Modeling and Simulation-based Decision making in Discovery Towards Increased Clinical Drug Candidate Success Robert Aspbury, President, Certara Predictive Technologies

Aligning the early-stage discovery strategies across Chemaxon and Certara David Lowis, Executive Director, Scientific Informatics, Certara / Adrian Stevens, Chief Product Officer, Chemaxon

Recent use of D360 at AstraZeneca and expanding beyond small molecules William McCoull, Director, Oncology Medicinal Chemistry, AstraZeneca

Design, Collaborate, Predict: A Unified Approach to Discovery Xin Zhang, Senior Director of Cheminfo and Platform Integration, Cellarity

Empowering Research: D360 Integration in NBE and ADC Discovery at Merck Sameh Eid, Associate Scientific Director – Digital, Data, IT Healthcare, Merck

Lunch & Tech Corner

Day 2 – Afternoon Session From 2pm

Turning rAAV Data into Insight: An Informatics Solution for Molecule Design, Developability, and Cross-Project Learning Shijun Yu, Senior Scientist, Project Lead, Roche

Modernizing Compound Registration – Three years in: Progress, Lessons, and What’s next Xin Zhang, Senior Director of Cheminfo and Platform Integration, Cellarity

Compound Registration as a Data Quality Gateway: Evolving for Multi-Modality Support Roland Knispel, Senior Product Manager, Chemaxon

Compliance? Anywhere, anytime: Automated controlled substance detection and tariff classification at Merck KGaA Michael Hofmann, Research Scientist & System Consultant, Merck KGaA Ákos Papp, Senior Product Manager, Chemaxon

Integrating Artificial Intelligence into the Drug Discovery Pipeline Gian Marco Ghiandoni, Associate Principal AI Engineer | Scaled AI and Chemistry (SAIC) Tech Lead, AstraZeneca

Early feasibility assessment: using biosimulation to guide design and prioritization in early discovery Piet van der Graaf, Senior Vice President, Quantitative Systems Pharmacology, Certara

Program Ends

Our Speakers

Filip Miljković

Claire Bellamy

Nathan Brown

John Cumming

Xin Zhang

Sameh Eid

Shijun Yu

Thomas Fox

Miklos Feher

Gian Marco Ghiandoni

J. Christian Baber

David Lowis

Matthias Gehringer

Piet van der Graaf

Adrian Stevens

Robert Aspbury

Papp Ákos

Richard Jones

Michael Hofmann

Roland Knispel

William McCoull

Richard Jones

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From Small Molecules to Sequences:
Prepare For a New Discovery Landscape

Design Offices Frankfurt Wiesenhüttenplatz, Germany

Compliance? Anywhere, anytime: Automated controlled substance detection and tariff classification at Merck KGaA Michael Hofmann, Research Scientist & System Consultant, Merck KGaA
Ákos Papp, Senior Product Manager, Chemaxon