Announcing BioSolveIT Day 2025
We are delighted to conclude the upcoming DrugSpace 2025 Symposium with a highlight on the latest developments from the BioSolveIT world. In four sessions, we will present our core platforms, discuss the latest BioSolveIT publication “A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces,” and dive into the world of Chemical Space Docking®. The brief talk-and-demo sessions will conclude with a guide to creating your own in-house chemical space that unlocks the full potential of your synthesis know-how.
BioSolveIT Day 2025 Programme — September 26
| BioSolveIT Day 2025 | ||
| Time (CEST) | September 26 | |
| 3:45 – 4:00 pm | Welcome Address | |
| 4:00 – 4:45 pm | Introduction to SeeSAR and infiniSee Spotlight on BioSolveIT’s Product Portfolio: Computational Tools for Drug Discovery Campaigns |
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| 4:45 – 5:30 pm | Combinatorial Chemical Spaces vs. Enumerated Compound Libraries Benchmarking Commercial Compound Sources with a Novel Set of Bioactive Molecules |
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| 5:30 – 6:15 pm | Next Generation of Virtual Screening: Chemical Space Docking® Structure-based Exploration of Trillion+-sized Compound Collections |
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| 6:15 – 6:45 pm | Creating Your Own Chemical Space: First Steps towards a Successful Future How to Assemble Your Own Ultra-Large Set of Synthesizable Compounds — Accompanied by Decision-ready Insights |
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How to Register for the Event
As the finale of the DrugSpace Symposium, registration is via the symposium page. As usual, registration is completely free and comes with no strings attached.
Abstracts of the Talks & Demos
Introduction to SeeSAR and infiniSee
Spotlight on BioSolveIT’s Product Portfolio: Computational Tools for Drug Discovery Campaigns
Speaker: Ajay A. Paul George, PhD (BioSolveIT)
In this session, we will cover our two flagship products, SeeSAR and infiniSee. SeeSAR is a drug-design dashboard for everyday use, tailored to the needs of computational and medicinal chemists. We will examine the individual functionalities of SeeSAR’s Modes and place them in the context of modern drug discovery campaigns. In the second part, we will showcase infiniSee’s various orthogonal search methods that can be used to explore ultra-large combinatorial Chemical Spaces.
Combinatorial Chemical Spaces vs. Enumerated Compound Libraries
Benchmarking Commercial Compound Sources with a Novel Set of Bioactive Molecules
Speaker: Alexander Neumann, PhD (BioSolveIT)
How do Chemical Spaces and enumerated libraries compare in their capacity to deliver relevant compounds for modern drug discovery and small-molecule purposes? We addressed this question in our latest peer-reviewed paper “A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces.” In this talk, we present a structured summary of our results and our approach to mapping commercial compound sources. Both approaches (enumerated and combinatorial) are contrasted in terms of chemical diversity, screening speed, and result quality, and placed in a holistic context.
Next Generation of Virtual Screening: Chemical Space Docking®
Structure-based Exploration of Trillion+-sized Compound Collections
Speaker: Filomena Perri, PhD (BioSolveIT)
Chemical Space Docking® is a workflow developed by BioSolveIT that enables structure-based virtual screening of trillion-sized compound collections against a target of interest. The approach uses a combinatorial strategy that is resource-efficient, requiring only a fraction of the computing resources typically associated with such scales. The session includes runtimes and insights from success stories, accompanied by a live demo in the user-friendly GUI.
Creating Your Own Chemical Space: First Steps towards a Successful Future
How to Assemble Your Own Ultra-Large Set of Synthesizable Compounds — Accompanied by Decision-ready Insights
Speaker: Beatriz Büschbell, PhD (BioSolveIT)
The architecture of a Chemical Space is quickly explained: all you really need are building blocks, reactions, and a bit of processing with our CoLibri tool. In this session, we’ll cover how to set up an ultra-large Chemical Space using in-house resources with our guidance. The resulting Chemical Space(s) can then be used for internal projects to unlock the full potential of combinatorial possibilities for synthetically accessible compounds.