Automation and computer-assisted planning for chemical synthesis

Y Shen, JE Borowski, MA Hardy, R Sarpong… - Nature Reviews …, 2021 - nature.com
The molecules of today—the medicines that cure diseases, the agrochemicals that protect
our crops, the materials that make life convenient—are becoming increasingly sophisticated …

Automation isn't automatic

M Christensen, LPE Yunker, P Shiri, T Zepel… - Chemical …, 2021 - pubs.rsc.org
Automation has become an increasingly popular tool for synthetic chemists over the past
decade. Recent advances in robotics and computer science have led to the emergence of …

The evolution of high-throughput experimentation in pharmaceutical development and perspectives on the future

SM Mennen, C Alhambra, CL Allen… - … Process Research & …, 2019 - ACS Publications
High-throughput experimentation (HTE) has revolutionized the pharmaceutical industry,
most notably allowing for rapid screening of compound libraries against therapeutic targets …

The evolution of chemical high-throughput experimentation to address challenging problems in pharmaceutical synthesis

SW Krska, DA DiRocco, SD Dreher… - Accounts of chemical …, 2017 - ACS Publications
Conspectus The structural complexity of pharmaceuticals presents a significant challenge to
modern catalysis. Many published methods that work well on simple substrates often fail …

Universal chemical programming language for robotic synthesis repeatability

R Rauschen, M Guy, JE Hein, L Cronin - Nature Synthesis, 2024 - nature.com
The amount of chemical synthesis literature is growing quickly; however, it takes a long time
to share and evaluate new processes among laboratories. Here we present an approach …

The Catalysis Laboratory at Merck: 20 Years of Catalyzing Innovation

RT Ruck, NA Strotman, SW Krska - ACS Catalysis, 2022 - ACS Publications
The Catalysis Laboratory at Merck was established in 2002 to discover and develop
asymmetric hydrogenation transformations for application to the company's pipeline. Twenty …

Advancement in organic synthesis through high throughput experimentation

SA Biyani, YW Moriuchi, DH Thompson - Chemistry‐Methods, 2021 - Wiley Online Library
Exploration of synthetic transformations using high throughput experimentation (HTE) can
accelerate the rapid discovery of optimal conditions for organic reactions and improve our …

Multitask prediction of site selectivity in aromatic C–H functionalization reactions

TJ Struble, CW Coley, KF Jensen - Reaction Chemistry & Engineering, 2020 - pubs.rsc.org
Aromatic C–H functionalization reactions are an important part of the synthetic chemistry
toolbox. Accurate prediction of site selectivity can be crucial for prioritizing target compounds …

Development of an automated kinetic profiling system with online HPLC for reaction optimization

M Christensen, F Adedeji, S Grosser… - Reaction Chemistry & …, 2019 - pubs.rsc.org
Automated kinetic profiling is a valuable tool for providing insights into key mechanistic
features of complex catalytic systems. In an attempt to optimize a palladium-catalyzed …

Recent Progress on One-Pot Multisubstrate Screening

MS Fogel, K Koide - Organic Process Research & Development, 2023 - ACS Publications
Traditionally, new synthetic reactions have been developed using a model substrate to
screen reaction conditions before testing the optimized conditions with a range of more …