Nessa the Chemist



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High-throughput experimentation (HTE) is an enabling technology for pharma and other, diverse fields (polymers, battery technology, materials chemistry, biotechnology). The most important difference from bench chemistry is being prepared to adopt an HTE mindset, but HTE can be used for a variety of purposes including reaction optimization, parallel synthesis, crystallization, formulation, and physicochemical measurements. People often ask about recommended papers for how to get into HTE, particularly for small-molecule and reaction optimization purposes, so here is a non-exhaustive list of some great ones. Note: I'm not endorsing any companies involved with the publications.

Luigi da Via (GSK) and I also curate a Peeriodicals overlay journal, where you can read or subscribe for updates of new, relevant, small-molecule HTE papers. You can subscribe by email above, or just follow the RSS feed.

You can view a list of upcoming automation conferences at this link, or a list of upcoming conferences on all chemistry topics here.

The ACS eBook The Power of High-Throughput Experimentation goes across all the following categories, and is an amazing resource written by HTE experts from around the world! I put in a chapter on Data Visualization in High-Throughput Experimentation.

Volume 1: General Topics and Enabling Technologies for Synthesis and Catalysis

Volume 2: Case Studies from Drug Discovery, Drug Development, and Catalyst Discovery

Myths of high-throughput experimentation and automation in chemistry

Matthew J Gaunt, Jacob M Janey, Danielle M Schultz, Tim Cernak
Chem 2021, 7, 2259–2260

The Evolution of High-Throughput Experimentation in Pharmaceutical Development and Perspectives on the Future

Steven M Mennen, Carolina Alhambra, C Liana Allen, Mario Barberis, Simon Berritt, Thomas A Brandt, Andrew D Campbell, Jesús Castañón, Alan H Cherney, Melodie Christensen, David B Damon, J Eugenio de Diego, Susana García-Cerrada, Pablo García-Losada, Rubén Haro, Jacob Janey, David C Leitch, Ling Li, Fangfang Liu, Paul C Lobben, David WC MacMillan, Javier Magano, Emma McInturff, Sebastien Monfette, Ronald J Post, Danielle Schultz, Barbara J Sitter, Jason M Stevens, Iulia I Strambeanu, Jack Twilton, Ke Wang, Matthew A Zajac
Org. Process Res. Dev. 2019, 23, 1213–1242

The power and accessibility of high-throughput methods for catalysis research

C Liana Allen, David C Leitch, Michael S Anson, Matthew A Zajac
Nature Catal. 2019, 2, 2–4

Rise of the Robots

Nessa Carson
Chem. Eur. J. 2020, 26, 3194–3196

High throughput analysis enables high throughput experimentation in pharmaceutical process research

Christopher J Welch
React. Chem. Eng. 2019, 4, 1895–1911

Reaction screening in multiwell plates: high-throughput optimization of a Buchwald–Hartwig amination

Adam Cook, Roxanne Clément, Stephen G Newman
Nat. Protoc. 2021, 16, 1152–1169

Practical High-Throughput Experimentation for Chemists

Michael Shevlin
ACS Med. Chem. Lett. 2017, 8, 601–607

A Perspective on the Analytical Challenges Encountered in High-Throughput Experimentation

Rachel Grainger, Stuart Whibley
Org. Process Res. Dev. 2021, 25, 354–364

Autonomous platforms for data-driven organic synthesis

Wenhao Gao, Priyanka Raghavan, Connor W Coley
Nat. Commun. 2022, 1075

The Power of High-Throughput Experimentation in Homogeneous Catalysis Research for Fine Chemicals

Johannes G de Vries, André HM de Vries
Eur. J. Org. Chem. 2003, 799–811

Autonomous Discovery in the Chemical Sciences Part I: Progress

Connor W Coley, Natalie S Eyke, Klavs F Jensen
Angew. Chem. Int. Ed. 2020, 59, 22858–22893

Autonomous Discovery in the Chemical Sciences Part II: Outlook

Connor W Coley, Natalie S Eyke, Klavs F Jensen
Angew. Chem. Int. Ed. 2020, 59, 23414–23436

High-Throughput Experimentation as an Accessible Technology for Academic Organic Chemists in Europe and Beyond

Xisco Caldentey, Eugénie Romero
Chem. Methods 2023, e202200059

Automation and computer-assisted planning for chemical synthesis: A primer

Yuning Shen, Julia E Borowski, Melissa A Hardy, Richmond Sarpong, Abigail G Doyle, Tim Cernak
Nat. Rev. Methods Primers 2021, 1, 23

Engineering Chemistry Innovation

Jeffrey Y Pan
ACS Med. Chem. Lett. 2019, 10, 703–707

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Alexander Buitrago Santanilla, Erik L Regalado, Tony Pereira, Michael Shevlin, Kevin Bateman, Louis-Charles Campeau, Jonathan Schneeweis, Simon Berritt, Zhi-Cai Shi, Philippe Nantermet, Yong Liu, Roy Helmy, Christopher J Welch, Petr Vachal, Ian W Davies, Tim Cernak, Spencer D Dreher
Science 2015, 347, 49–53

High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions

Eric S Isbrandt, Ryan J Sullivan, Stephen G Newman
Angew. Chem. Int. Ed. 2019, 58, 7180–7191

High-Throughput Automation in Chemical Process Development

Joshua A Selekman, Jun Qiu, Kristy Tran, Jason Stevens, Victor Rosso, Eric Simmons, Yi Xiao, Jacob Janey
Annu. Rev. Chem. Biomol. Eng. 2017, 8, 525–547

Recent Advances in High-Throughput Automated Powder Dispensing Platforms for Pharmaceutical Applications

Matthew N Bahr, Mark A Morris, Noah P Tu, Aakankschit Nandkeolyar
Org. Process Res. Dev. 2020, 24, 2752–2761

Recent Advances in High-Throughput Automated Powder Dispensing Platforms for Pharmaceutical Applications

Matthew N Bahr, David B Damon, Simon D Yates, Alexander S Chin, J David Christopher, Samuel Cromer, Nicholas Perrotto, Jorge Quiroz, Victor Rosso
Org. Process Res. Dev. 2018, 22, 1500–1508

Automated High-Throughput Partition Coefficient Determination with Image Analysis for Rapid Reaction Workup Process Development and Modeling

Sophie Duffield, Luigi da Vià, Amelia Celeste Bellman, Fabio Chiti
Org. Process Res. Dev. 2021, 25, 2738–2746

A Validated “Pool and Split” Approach to Screening and Optimization of Copper-Catalyzed C–N Cross-Coupling Reactions

Raphael R Steimbach, Philipp Kollmus, Marco Santagostino
J. Org. Chem. 2021, 86, 1528–1539

A “Pool and Split” Approach to the Optimization of Challenging Pd-Catalyzed C–N Cross-Coupling Reactions

James M Fordham, Philipp Kollmus, Monika Cavegn, Regina Schneider, Marco Santagostino
J. Org. Chem. 2022, Articles ASAP

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods

Peter S Kutchukian, James F Dropinski, Kevin D Dykstra, Bing Li, Daniel A DiRocco, Eric C Streckfuss, Louis-Charles Campeau, Tim Cernak, Petr Vachal, Ian W Davies, Shane W Krska, Spencer D Dreher
Chem. Sci. 2016, 7, 2604–2613

MISER chromatography (multiple injections in a single experimental run): the chromatogram is the graph

Christopher J Welch, Xiaoyi Gong, Wes Schafer, Edwin C Pratt, Tanja Brkovic, Zainab Pirzada, James F Cuff, Birgit Kosjek
Tetrahedron Asymmetry 2010, 21, 1674–1681

High-Throughput Reaction Screening with Nanomoles of Solid Reagents Coated on Glass Beads

Noah P Tu, Amanda W Dombrowski, Gashaw M Goshu, Anil Vasudevan, Stevan W Djuric, Ying Wang
Angew. Chem. Int. Ed. 2019, 58, 7987–7991

Versatile Methods to Dispense Submilligram Quantities of Solids Using Chemical-Coated Beads for High-Throughput Experimentation

M Cynthia Martin, Gashaw M Goshu, Jeffery R Hartnell, Collin D Morris, Ying Wang, Noah P Tu
Org. Process Res. Dev. 2019, 23, 1900–1907

High-Throughput Electrochemistry: State of the Art, Challenges, and Perspective

Alfie G Wills, Sylvain Charvet, Claudio Battilocchio, Christopher C Scarborough, Katherine MP Wheelhouse, Darren L Poole, Nessa Carson, Julien C Vantourout
Org. Process Res. Dev. 2021, 25, 2587–2600

High-Throughput Analysis for High-Throughput Experimentation in Organic Chemistry

W Schafer, X Bu, X Gong, LA Joyce, CJ Welch
Ed. Paul Knochel, Ch. 9.02 in Comprehensive Organic Synthesis II (Second Edition), Elsevier, 2014. pp. 28–53

A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow

Damith Perera, Joseph W Tucker, Shalini Brahmbhatt, Christopher J Helal, Ashley Chong, William Farrell, Paul Richardson, Neal W Sach
Science 2018, 359, 429–434

Nanoscale synthesis and affinity ranking

Nathan J Gesmundo, Bérengère Sauvagnat, Patrick J Curran, Matthew P Richards, Christine L Andrews, Peter J Dandliker, Tim Cernak
Nature 2018, 557, 228–232

Reagent Design and Ligand Evolution for the Development of a Mild Copper-Catalyzed Hydroxylation Reaction

Patrick S Fier, Kevin M Maloney
Org. Lett. 2017, 19, 3033–3036

Enabling synthesis in fragment-based drug discovery by reactivity mapping: photoredox-mediated cross-dehydrogenative heteroarylation of cyclic amines

Rachel Grainger, Tom D Heightman, Steven V Ley, Fabio Lima, Christopher N Johnson
Chem. Sci. 2019, 10, 2264–2271

Predicting Performance of Photochemical Transformations for Scaling Up in Different Platforms by Combining High-Throughput Experimentation with Computational Modeling

Melda Sezen-Edmonds, Jose E Tabora, Benjamin M Cohen, Serge Zaretsky, Eric M Simmons, Trevor C Sherwood, Antonio Ramirez
Org. Process Res. Dev. 2020, 24, 2128–2138

Microtiter Plate (MTP) Reaction Screening and Optimization of Surfactant Chemistry: Examples of Suzuki–Miyaura and Buchwald–Hartwig Cross-Couplings in Water

Cara E Brocklehurst, Fabrice Gallou, J Constanze D Hartwieg, Marco Palmieri, Dominik Rufle
Org. Process Res. Dev. 2018, 22, 1453–1457

The Open Reaction Database

Steven M Kearnes, Michael R Maser, Michael Wleklinski, Anton Kast, Abigail G Doyle, Spencer D Dreher, Joel M Hawkins, Klavs F Jensen, Connor W Coley
J. Am. Chem. Soc. 2021, 143, 18820–18826

Predicting Reaction Yields via Supervised Learning

Andrzej M Żurański, Jesus I Martinez Alvarado, Benjamin J Shields, Abigail G Doyle
Acc. Chem. Res. 2021, 54, 1856–1865

Bayesian reaction optimization as a tool for chemical synthesis

Benjamin J Shields, Jason Stevens, Jun Li, Marvin Parasram, Farhan Damani, Jesus I Martinez Alvarado, Jacob M Janey, Ryan P Adams, Abigail G Doyle
Nature 2021, 590, 89–96

Ultrahigh-Throughput Experimentation for Information-Rich Chemical Synthesis

Babak Majhour, Yuning Shen, Tim Cernak
Acc. Chem. Res. 2021, 54, 2337–2346

Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding

Gabriel HS Dreiman, Magda Bictash, Paul V Fish, Lewis Griffin, Fredrik Svensson
SLAS Discov. 2021, 26, 257–262

Next-Generation Experimentation with Self-Driving Laboratories

Florian Häse, Loïc M Roch, Alán Aspuru-Guzik
Trends Chem. 2019, 1, 282–291

Laboratory automation & accelerated synthesis: Empowering tomorrow's chemist

US National Academies (3.5 + 2.5 h)
Marty Burke, Nicola Pohl, Robert Maleczka, Spencer Dreher, Matt Bio, Benji Maruyama, Ying Wang, Anne LaPointe, Klavs Jensen, Lee Cronin, Andy Cooper, Nicholas Ball, Mimi Hii, Rachel Switzky, Jin Cha, Tim Jamison, Shane Krska, Arsalan Mirjafari, Alán Aspuru-Guzik, Joseph DeSimone, Rebecca Doerge, May 2021

Accessible high-throughput experimentation: From startup to scale

Cell Press (51 min)
Tim Cernak, Dani Schultz, Jake Janey, Matt Gaunt, Sep 2021

Accelerating research via high throughput workflows

Unchained Labs YouTube Channel (36 min)
Paul Clark, May 2021

Making high-throughput experimentation more accessible and efficient

Unchained Labs YouTube Channel (33 min)
Georg Wuitschik, May 2021

Bayesian optimization for chemical synthesis

Unchained Labs YouTube Channel (58 min)
Abby Doyle, Jason Stevens, May 2021

Hybrid mechanistic & machine learning models,
Data management for high-throughput chemistry

VISTA conference (63 min)
Kjell Jorner, Nessa Carson, Jul 2021

Artificial intelligence-driven autonomous lab by IBM & ChemSpeed

Chemspeed Technologies (50 min)
Teodoro Laino

Driving digital transformation in the lab with structured and accessible research data

Lab of the Future Digital Dialogues (63 min)
Martin Romacker, Andreas Steinle, Haydn Boehm, Oct 2020

Data science-driven autonomous reaction optimization by UBC, Merck Co Ltd & ChemSpeed

Chemspeed Technologies (46 min)
Melodie Christensen (slides available here)

Bayesian reaction optimization: Part I, Part II

Center for Computer-Assisted Synthesis (8 + 15 min)
Abby Doyle, Jason Stevens, Mar 2021

20/15 Visioneers Conference Recordings

Recordings of multiple conferences



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