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BioSolveIT | inte:ligand | OpenEye | Pharmacelera | Schrödinger
There are three parallel workshops on Monday, Tuesday and Wednesday, either from 15:00 to 16:30 or 17:00 to 18:30 (Tuesday: 14:30 to 16:00 or 16:30 to 18:00). Please register via the link provided by email as soon as you received it. For each time slot on every day, you can choose first, second and third priority. We will then try our best to allocate you to your favourite workshops each day.
| MONDAY | TUESDAY | WEDNESDAY | |
|---|---|---|---|
| 15:00 – 16:30 (Tuesday 14:30-16:00) | inte:ligand + Pharmacelera + OpenEye | inte:ligand + Schrödinger + OpenEye | inte:ligand + OpenEye |
| 16:30 (Tuesday 16:00) | Coffee | Coffee | Coffee |
| 17:00 – 18:30 (Tuesday 16:30-18:00) | inte:ligand + Pharmacelera | inte:ligand + Schrödinger + BioSolveIT | inte:ligand |
| 19:30 (Tuesday Departure ~ 18:15) | Dinner | Social Dinner | Dinner |
expect actives!
Summary:
– more information will follow
Further information about these workshops will follow shortly…
LigandScout
Next Generation Workflows to Accelerate and De-Risk Drug Discovery
Summary:
– Monday Sessions: Learn the basics.
– Tuesday Sessions: Advanced workflows.
– Wednesday Sessions: Recent case study examples & and new developments (all levels).
This exclusive workshop is designed for computational chemists, medicinal chemists, and drug discovery scientists who want to enhance their hit-finding and lead-optimization strategies.
LigandScout, a leading software for 3D-pharmacophore modeling and virtual screening, has been a key tool in over 3,700 scientific publications, including recent, high-impact studies from top 10 pharmaceutical companies. Our experts will show you how to leverage its powerful features to accelerate your drug discovery research.
WHAT YOU WILL LEARN:
- The Science
Understand how LigandScout’s advanced next generation pharmacophores goes beyond traditional methods to identify novel scaffolds, establish SAR, and rule out compounds that are likely to fail as early as possible.
- Workflows
See step-by-step demonstrations of how to generate and use LigandScout 3D-pharmacophore models for rapid and accurate virtual screening, including, structure-based, ligand-based, molecular dynamics analysis, allosteric binding, PPI analysis, parallel screening and target-activity profiling.
- Case Studies
Discover real-world examples from published research where LigandScout helped identify potent hits and streamline drug discovery.
- Q & A
Get your burning questions answered by our LigandScout experts.
Improving lives through computational molecular design
Summary:
– more information will follow
Further information about these workshops will follow shortly…
Pushing the limits of computational chemistry
Summary:
– Monday, 15:00: Molecular Field Alignment in Structure-Based Drug Discovery
– Monday, 17:00: Coupling synthon-based searches with D2B experimental screening
Molecular alignment is a key challenge in drug discovery, especially when structurally diverse compounds need to be compared for shared binding modes or SAR. Traditional methods often fail to identify common features across different scaffolds. This workshop introduces a field-based approach, where molecules are compared based on their electrostatic and lipophilic interaction patterns, enabling meaningful alignment and analysis beyond structural similarity.
Session 1 (15:00 – 16:30): Molecular Field Alignment in Structure-Based Drug Discovery
In the first session, we focus on how molecular field alignment can enhance structure-based drug discovery, using the JAK kinase family as a representative example of a highly conserved target system. Participants will learn how traditional docking approaches often struggle in such systems due to the similarity of ATP-binding pockets, leading to incorrect poses and poor prioritization. We introduce an interaction-driven paradigm, where electrostatic and hydrophobic fields derived from crystallographic ligands are used to guide pose generation and improve scoring. Through two practical cases
- regenerating initial docking poses driven by crystallographic ligand alignment and
- scoring docking poses based on alignment with the reference ligand
participants will gain hands-on insight into how field-based methods can better capture the subtle interaction patterns that govern binding and selectivity.
Session 2 (17:00 – 18:30): Coupling synthon-based searches with D2B experimental screening
The second session demonstrates how integrating Pharmscreen and Exascreen into a fragment-to-hit pipeline enables more efficient hit discovery and expansion while significantly reducing experimental costs. Starting from fragment screening, molecular field alignment is used to prioritize a reduced subset of compounds with a high likelihood of activity, followed by the identification of compatible synthons that preserve key interaction patterns and growth vectors. Finally, virtual synthon expansion allows rapid exploration of chemical space and prioritization of compounds before synthesis. This integrated approach shows how field-based methods can guide decision-making across multiple stages—from fragment selection to hit expansion—ultimately improving hit rates while minimizing experimental effort.
Opening new worlds for molecular discovery
Summary:
– Tuesday, 15:00 & 17:00: Accelerating Lead Optimization with the Schrödinger Platform: From Structure to Insights
This workshop provides a practical introduction to the Schrödinger ecosystem, demonstrating how to transform static protein structures into dynamic design hypotheses. Designed for researchers at all experience levels—from students to seasoned professionals—we will explore how to integrate advanced visualization with physics-based modeling to solve common drug discovery hurdles. Participants will learn how to navigate the Maestro interface, use solvation energetics to identify binding hotspots, and review real-world case studies where computational tools directly accelerated the path to potent drug candidates.