Related Experiment Video
Updated: May 22, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Frugal Sampling Strategies for Navigating Complex Reaction Spaces.
Vincent Porte1, Luca Hepp1, Philipp Kollmus1
1Chemical Development Germany, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach an der Riß 88397, Germany.
Organic Process Research & Development
|May 21, 2026
Summary
Novel high-throughput experimentation (HTE) sampling strategies reduce experiments by 75% while identifying key trends in complex chemical spaces. These frugal methods enable efficient decision-making for reaction optimization.
Area of Science:
- Chemical synthesis and high-throughput experimentation.
- Computational chemistry and data analysis.
- Catalysis and reaction optimization.
Background:
- Increasing chemical space complexity necessitates more efficient screening methods.
- Traditional experimental designs can be resource-intensive and time-consuming.
- High-throughput experimentation (HTE) offers a path to accelerate discovery.
Purpose of the Study:
- To develop novel HTE sampling strategies for exploring vast chemical spaces efficiently.
- To reduce experimental workload while maintaining the ability to identify key trends.
- To enable informed decision-making in reaction optimization.
Main Methods:
- Introduction of quasi-random sampling strategies for HTE.
- Maximizing plate layout diversity for 96-well microtiter plates.
- Application to four metal-catalyzed cross-coupling reactions.
- Integration with Bayesian optimization for cost-effective optimization.
Main Results:
- Developed sampling strategies require only 25% of experiments compared to full factorial designs.
- Successfully identified overarching trends in challenging cross-coupling reactions.
- Screens retained sufficient information for informed decision-making.
- Bayesian optimization coupled with cost-penalized yield achieved cost-effective transformations.
Conclusions:
- Novel HTE sampling strategies significantly enhance screening efficiency.
- Frugal experimental designs are practical and effective for understanding reaction trends.
- These methods facilitate cost-effective optimization in complex chemical spaces.
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