Persistent Challenges in Cheminformatics

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The Pistoia Alliance is hosting an in-person event at the Royal Society of Chemistry to address Persistent Challenges in Cheminformatics. Despite significant technological progress, key hurdles remain in data standardization, interoperability, and reusability particularly for complex molecules such as synthetically modified biologics and their conjugates (e.g. ADCs, biologics containing non-natural amino acids, and oligonucleotides), where frameworks such as HELM (Hierarchical Editing Language for Macromolecules) are essential.

This first meeting will bring together leaders from academia, the pharmaceutical industry, and technology sectors to explore:

Complexity of molecules
Database technologies
Interoperability
Scaling and handling large data sets

Additionally, a key focus of discussion will address how to take advantage of advances in AI, including machine learning and generative AI.

Participants will have the opportunity to network, exchange insights, and contribute to shaping future opportunities for cheminformatics.

Future topics for the Pistoia Alliance Cheminformatics Events could review:

Ultra-large chemical spaces and scaled-chemical searching (including database technologies, chemical cartridges etc.)
Capture of component meta-data for complex molecules
Cheminformatics and sustainability e.g. impurities, solvent usage, green chemistry
Data safety regulations (COSHH etc)
Cleaning reaction data (including organometallics e.g. catalysts)

Agenda


13:00	Registration – Tea & Coffee
13:25	Welcome & Introductory remarks	Becky Upton, President, Pistoia Alliance
13:30	#1 Pharma Perspective	Efficient Compute and Storage for Combinatorial Data Analysis: addressing a Persistent Challenge in Cheminformatics Ramil Nugmanov, Principal Scientist inSilico Drug Discovery, Johnson & Johnson Innovative Medicine
13:50	#2 Academic Perspective	Persistent Problems: Past, Present and Prospects/Potentials Jeremy Frey, Professor of Physical Chemistry, University of Southampton
14:20	#3 Pharma Perspective	How far can we adapt existing tools to newly evolving molecular modalities? James Lumley, Head of Cheminformatics, GSK
14:40	#4 The IP Perspective	IP and Cheminformatics – current and future challenges David Lancaster, Partner at Quinn Emanuel Urquhart & Sullivan UK LLP
15:00	Coffee Break
15:45	#5 Pharma Perspective	Interoperability in Cheminformatics – the challenges of data exchange in a FAIR world Susan Leung, Cheminformatics, AstraZeneca Gerd Blanke, Principal Consultant & Managing Director, StructurePendium Technologies & Technischer Direktor, InChI Trust
16:00	#6 Academic Perspective	People – A Persistent Challenge in Cheminformatics James Webster, Team Leader – Computational Drug Discovery Developer Group, Drug Discovery Unit, University of Dundee
16:15	#7 Pharma Perspective	Interoperability experiences with cheminformatics tools at Pfizer Rob Owen, Director, Scientific Software Engineering, Pfizer
16:30	#8 An AI Perspective	TBD
16:45	Panel Discussion	Hosted by David Drake, Drug Discovery IT Capability Lead at AstraZeneca Panelists Nicolas Triballeau, Director Drug Discovery – Chemistry, Revvity Signals Rob Brown, Global VP Product and Pre-Sales, Sapio Science TBD, Sciligence Csaba Peltz, Director of Chemistry, ChemAxon TBD, BIOVIA
18:00	Next Steps for the Cheminformatics Events	Potential new members
18:05	Close and move to refreshments
19:30	Close