Where: MassBioHub – 700 Technology Sq., 5th Floor, Cambridge, MA
When: September 25th, 2024, 2:30-5PM EDT
Happy Hour to follow, details to come!
BioSolveIT and eMolecules cordially invite drug discovery enthusiasts and everybody participating at the Fragment-Based Lead Discovery Conference in Boston (USA) to join the Chemical Space Exploration Workshop.
We will dive into eMolecules’s trillion-sized eXplore Chemical Space in an hands-on session and discuss several drug discovery scenarios.
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#1: Kinase inhibitor design
- Kinases are among the most extensively studied targets. Over the years, numerous cases have demonstrated how computational methods have played a key role in the design of FDA-approved drugs.
- We will discuss how eXplore acts as a powerful source in the early stages of kinase drug discovery, outperforming any commercial catalogs by several orders of magnitude.
- Molecules retrieved from eXplore display favorable chemical diversity while maintaining high synthetic accessibility.
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#2: Fragment-based drug discovery
- Fragment-based drug discovery (FBDD) is gaining significant attention as a cost-effective approach for identifying promising candidates for further development.
- The combinatorial nature of the eXplore Chemical Space enables the generation of up to millions of compounds containing a desired substructure. This represents a tenfold increase compared to other commercial or publicly available enumerated databases.
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#3: Scaffold hopping
- Novel IP is among the most important aspects of a molecule to make it attractive for pharmaceutical development and to ensure its commercial viability.
- Scaffold hopping is a challenging approach used to explore the chemical space around a compound, aiming to identify close analogs with similar pharmacophore features relevant for patent application or those with minor modifications that reduce potential ADME issues.
- The FTrees algorithm of the Chemical Space navigation platform infiniSee will be discussed. FTrees is tailored to mine for those similar structures based on fuzzy pharmacophore features as an orthogonal method to molecular fingerprints to explore novel IP areas.
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#4: PROTACs
- PROTACs, molecular degraders, are among those that could gain the most from large compound collections.
- eXplore couples the synthetic accessibility of these ligand chimeras with different linker lengths, resulting in billions of tangible compounds for research.
- The approach is not only limited to full-fledged PROTACS but can also be used for building blocks required in the synthesis of your own structures.
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#5: Chemical Space Docking™
- The next evolution in virtual screening, Chemical Space Docking™, is a method developed by BioSolveIT to identify the most promising drug candidates from compound collections that today may reach trillions in size.
- As a structure-based approach, eMolecules building blocks are docked into the target’s binding site as synthons, i.e., molecules that include an extension vector. Only those compounds that form high-quality interactions are selected for the extension step, where they are further developed into lead-like structures.
- This method enables highly efficient screening for relevant compounds, requiring only a fraction of the resources needed for traditional enumerated approaches. Early striking successes have been reported already.
Agenda
2:15 – 2:30 pm: Welcome
2:30 – 3:30 pm: Intro to eXplore and drug discovery case studies
3:30 – 3:45 pm: Break
3:45 – 4:00 pm: Set-up for workshop
4:00 – 5:00: Hands-on workshop
You will also have the possibility to engage with industry professionals and other participants: Be our guests for the “Happy Hour” to unwind and exchange perspectives during networking.
Please register for the event following this link (eventbrite).
This workshop is a hybrid event. If you are interested, yet not in the Boston Area, please join the workshop remotely.
Participants will receive access to BioSolveIT’s Chemical Space navigation platform infiniSee (and the associated tools) to engage with eXplore on their own.