Enabling Data-Driven Solubility Modeling at GSK: Enhancing Purge Predictions for Mutagenic Impurities (2024)

Luigi Da Vià, Matthias Depoortere, Robert D. Willacy, Alastair J. Roberts, Pandian Sokkar, Mathieu Fossépré, Andrew Ruba, Magdalena A. Zwierzyna

An Air-Stable, Single-Component Iridium Precatalyst for the Borylation of C–H Bonds on Large to Miniaturized Scales (2024)

Kyan A. D’Angelo, Chris La, Brian Kotecki, Jake W. Wilson, Caleb Karmel, Rafal Swiatowiec, Noah P. Tu, Shashank Shekhar, John F. Hartwig

Mechanism-Based Regiocontrol in S_NAr: A Case Study of Ortho-Selective Etherification with Chloromagnesium Alkoxides (2024)

Russell F. Algera, Sergei Tcyrulnikov, Giselle P. Reyes

Deep integration of low-cost liquid handling robots in an industrial pharmaceutical development environment (2024)

Anton Thieme, Sean Renwick, Michaela Marschmann, Pedro Ivo Guimaraes, Susanne Weissenborn, Jamie Clifton

Parallel and High Throughput Reaction Monitoring with Computer Vision (2024)

Henry Barrington, Timothy J.D. McCabe, Kristin Donnachie, Calum Fyfe, Aaron McFall, Marina Gladkikh, Jake McGuire, Chunhui Yan, Marc Reid

Dynamic sampling in autonomous process optimization (2024)

Melodie Christensen, Yuting Xu, Eugene E. Kwan, Michael J. Di Maso, Yining Ji, Mikhail Reibarkh, Alexandra C. Sun, Andy Liaw, Patrick S. Fier, Shane Grosser, Jason E. Hein

Enabling Deoxygenative C(sp²)-C(sp³) Cross-Coupling for Parallel Medicinal Chemistry (2023)

Wei Liu, James Mulhearn, Bo Hao, Santiago Cañellas, Stefaan Last, José Enrique Gómez, Alexander Jones, Alexander De Vera, Kiran Kumar, Raquel Rodríguez, Lars Van Eynde, Iulia I. Strambeanu, Scott E. Wolkenberg

Legion: An Instrument for High-Throughput Electrochemistry (2023)

Benjamin H R Gerroll, Krista M Kulesa, Charles A Ault, Lane A Baker

Streamlining Catalysis Screenings on a Budget (2024)

Pascal Czember, Florian Weber, Agon Kokollari, Hubert Spreitzer, Nico Fleck

G-EnzyBeads for Biocatalysis Screening Facilitated by Volumetric Dosing (2024)

Alexander V. Fejzagić, Matthias Schmid, Philipp Kollmus, Hao Wu, Frederic Buono, Marco Santagostino

The ReactALL Platform: Experimental Data and Case Studies (2024)

Joel M. Hawkins, David M. Pfisterer, Russell F. Algera, Sebastien Monfette

Nickel-catalyzed cross-coupling aminations via high-throughput mechanochemistry enabled by resonant acoustic mixing (2024)

Alice Nanni, Deshen Kong, Chen Zhu, Magnus Rueping

Predicting drug solubility in organic solvents mixtures: A machine-learning approach supported by high-throughput experimentation (2024)

Francesca Cenci, Samir Diab, Paola Ferrini, Catajina Harabajiu, Massimiliano Barolo, Fabrizio Bezzo, Pierantonio Facco

Addressing Reproducibility Challenges in High-Throughput Photochemistry (2024)

Brenda Pijper, Lucía M. Saavedra, Matteo Lanzi, Maialen Alonso, Alberto Fontana, Marta Serrano, José Enrique Gómez, Arjan W. Kleij, Jesús Alcázar, Santiago Cañellas

The effect of chemical representation on active machine learning towards closed-loop optimization (2022)

A. Pomberger, A. A. Pedrina McCarthy, A. Khan, S. Sung, C. J. Taylor, M. J. Gaunt, L. Colwell, D. Walz, A. A. Lapkin

Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening (2023)

David F. Nippa, Kenneth Atz, Alex T. Müller, Jens Wolfard, Clemens Isert, Martin Binder, Oliver Scheidegger, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Enabling synthesis in fragment-based drug discovery (FBDD): microscale high-throughput optimisation of the medicinal chemist's toolbox reactions (2023)

Chloe Townley, Davide Branduardi, Gianni Chessari, Benjamin D. Cons, Charlotte Griffiths-Jones, Richard J. Hall, Christopher N. Johnson, Yuji Ochi, Stuart Whibley, Rachel Grainger

Integrated Direct-to-Biology Platform for the Nanoscale Synthesis and Biological Evaluation of PROTACs (2023)

Rebecca Stevens, Enrique Bendito-Moll, David J. Battersby, Afjal H. Miah, Natalie Wellaway, Robert P. Law, Peter Stacey, Diana Klimaszewska, Justyna M. Macina, Glenn A. Burley, John D. Harling

High-throughput synthesis provides data for predicting molecular properties and reaction success (2023)

Julian Götz, Moritz K. Jackl, Chalupat Jindakun, Alexander N. Marziale, Jérôme André, Daniel J. Gosling, Clayton Springer, Marco Palmieri, Marcel Reck, Alexandre Luneau, Cara E. Brocklehurst, Jeffrey W. Bode

RIPPLY: Real-TIme Parallel Progress AnaLYsis of Organic Reactions Using Near-Infrared Spectroscopy (2023)

Robbert van Putten, Koen De Smet, Laurent Lefort

High-Throughput Determination of Stern–Volmer Quenching Constants for Common Photocatalysts and Quenchers (2023)

Rachel N. Motz, Alexandra C. Sun, Dan Lehnherr, Serge Ruccolo

Autonomous Biomimetic Solid Dispensing Using a Dual-Arm Robotic Manipulator (2023)

Ying Jiang, Hatem Fakhruldeen, Gabriella Pizzuto, Louis Longley, Ai He, Tianwei Dai, Rob Clowes, Nicola Rankin, Andrew Cooper

Miniaturization of popular reactions from the medicinal chemists’ toolbox for ultrahigh-throughput experimentation (2023)

Nathan Gesmundo, Kevin Dykstra, James L. Douthwaite, Yu-Ting Kao, Ruheng Zhao, Babak Mahjour, Ron Ferguson, Spencer Dreher, Bérengère Sauvagnat, Josep Saurí, Tim Cernak

Formal Cross-Coupling of Amines and Carboxylic Acids to Form sp³–sp² Carbon–Carbon Bonds (2023)

James L. Douthwaite, Ruheng Zhao, Eunjae Shim, Babak Mahjour, Paul M. Zimmerman, Tim Cernak

Temperature-Controlled Photoreactors and ChemBeads as Key Technologies for Robust and Practical Photochemical HTE (2023)

Paolo Piacentini, James M. Fordham, Eloisa Serrano, Luca Hepp, Marco Santagostino

A Machine Learning Approach to Model Interaction Effects: Development and Application to Alcohol Deoxyfluorination (2023)

Andrzej M. Żurański, Shivaani S. Gandhi, Abigail G. Doyle

ChemBeads-Enabled Photoredox High-Throughput Experimentation Platform to Improve C(sp²)–C(sp³) Decarboxylative Couplings (2023)

Nathan J. Gesmundo, Noah P. Tu, Kathy A. Sarris, Ying Wang

Readily Accessible High-Throughput Experimentation: A General Protocol for the Preparation of ChemBeads and EnzyBeads (2023)

Anna C. Impastato, Jesse T. C. Brown, Ying Wang, Noah P. Tu

Repurposing amine and carboxylic acid building blocks with an automatable esterification reaction (2023)

Andrew McGrath, Rui Zhang, Khadija Shafiq, Tim Cernak

Low-cost, automated reaction screening for energetic precursor cage compounds by a benchtop liquid handling robot and desorption electrospray ionization mass spectrometry (2023)

Hilary M. Brown, Patrick W. Fedick

High‐Throughput Experimentation as an Accessible Technology for Academic Organic Chemists in Europe and Beyond** (2023)

Xisco Caldentey, Eugénie Romero

‘Chemistry at the speed of sound’: automated 1536-well nanoscale synthesis of 16 scaffolds in parallel (2023)

Li Gao, Shabnam Shaabani, Atilio Reyes Romero, Ruixue Xu, Maryam Ahmadianmoghaddam, Alexander Dömling

Automated Library Generation and Serendipity Quantification Enables Diverse Discovery in Coordination Chemistry (2023)

Daniel J. Kowalski, Catriona M. MacGregor, De-Liang Long, Nicola L. Bell, Leroy Cronin

Accessing Diverse Azole Carboxylic Acid Building Blocks via Mild C–H Carboxylation: Parallel, One-Pot Amide Couplings and Machine-Learning-Guided Substrate Scope Design (2022)

Stephanie Felten, Cyndi Qixin He, Mark Weisel, Michael Shevlin, Marion H. Emmert

Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands (2023)

Jordan J. Dotson, Lucy van Dijk, Jacob C. Timmerman, Samantha Grosslight, Richard C. Walroth, Francis Gosselin, Kurt Püntener, Kyle A. Mack, Matthew S. Sigman

End-to-End Automated Synthesis of C(sp³)-Enriched Drug-like Molecules via Negishi Coupling and Novel, Automated Liquid–Liquid Extraction (2023)

Irini Abdiaj, Santiago Cañellas, Alejandro Dieguez, Maria Lourdes Linares, Brenda Pijper, Alberto Fontana, Raquel Rodriguez, Andres Trabanco, Eduardo Palao, Jesus Alcázar

Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization (2022)

Youngchun Kwon, Dongseon Lee, Jin Woo Kim, Youn-Suk Choi, Sun Kim

Myths of high-throughput experimentation and automation in chemistry (2021)

Matthew J. Gaunt, Jacob M. Janey, Danielle M. Schultz, Tim Cernak

A Multi-Objective Active Learning Platform and Web App for Reaction Optimization (2022)

Jose Antonio Garrido Torres, Sii Hong Lau, Pranay Anchuri, Jason M. Stevens, Jose E. Tabora, Jun Li, Alina Borovika, Ryan P. Adams, Abigail G. Doyle

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling (2022)

Nicholas H. Angello, Vandana Rathore, Wiktor Beker, Agnieszka Wołos, Edward R. Jira, Rafał Roszak, Tony C. Wu, Charles M. Schroeder, Alán Aspuru-Guzik, Bartosz A. Grzybowski, Martin D. Burke

Automated stopped-flow library synthesis for rapid optimisation and machine learning directed experimentation (2022)

Claudio Avila, Carlo Cassani, Thierry Kogej, Javier Mazuela, Sunil Sarda, Adam D. Clayton, Michael Kossenjans, Clive P. Green, Richard A. Bourne

Black-Box Optimization for Automated Discovery (2021)

Kei Terayama, Masato Sumita, Ryo Tamura, Koji Tsuda

Integrated and Automated High-Throughput Purification of Libraries on Microscale (2022)

Carol Ginsburg-Moraff, Jonathan Grob, Karl Chin, Grant Eastman, Sandra Wildhaber, Mark Bayliss, Heinrich M. Mues, Marco Palmieri, Jennifer Poirier, Marcel Reck, Alexandre Luneau, Stephane Rodde, John Reilly, Trixie Wagner, Cara E. Brocklehurst, René Wyler, David Dunstan, Alexander N. Marziale

Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab (2022)

Martin Seifrid, Robert Pollice, Andrés Aguilar-Granda, Zamyla Morgan Chan, Kazuhiro Hotta, Cher Tian Ser, Jenya Vestfrid, Tony C. Wu, Alán Aspuru-Guzik

What is in Our Kit? An Analysis of Building Blocks Used in Medicinal Chemistry Parallel Libraries (2021)

Ying Wang, Isabella Haight, Rishi Gupta, Anil Vasudevan

High-Throughput Experimentation in Organometallic Chemistry and Catalysis (2022)

David C. Leitch, Joseph Becica

Advancing Base-Metal Catalysis: Development of a Screening Method for Nickel-Catalyzed Suzuki–Miyaura Reactions of Pharmaceutically Relevant Heterocycles (2022)

Matthew J. Goldfogel, Xuelei Guo, Jeishla L. Meléndez Matos, John A. Gurak, Matthew V. Joannou, William B. Moffat, Eric M. Simmons, Steven R. Wisniewski

Technological Innovations in Photochemistry for Organic Synthesis: Flow Chemistry, High-Throughput Experimentation, Scale-up, and Photoelectrochemistry (2022)

Laura Buglioni, Fabian Raymenants, Aidan Slattery, Stefan D. A. Zondag, Timothy Noël

Direct-to-Biology Accelerates PROTAC Synthesis and the Evaluation of Linker Effects on Permeability and Degradation (2022)

Charles E. Hendrick, Jeff R. Jorgensen, Charu Chaudhry, Iulia I. Strambeanu, Jean-Francois Brazeau, Jamie Schiffer, Zhicai Shi, Jennifer D. Venable, Scott E. Wolkenberg

Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling (2022)

Tobias Gensch, Sleight R. Smith, Thomas J. Colacot, Yam N. Timsina, Guolin Xu, Ben W. Glasspoole, Matthew S. Sigman

Predicting relative efficiency of amide bond formation using multivariate linear regression (2022)

Brittany C. Haas, Adam E. Goetz, Ana Bahamonde, J. Christopher McWilliams, Matthew S. Sigman

Summit: Benchmarking Machine Learning Methods for Reaction Optimisation (2021)

Kobi C. Felton, Jan G. Rittig, Alexei A. Lapkin

Accelerating reaction generality and mechanistic insight through additive mapping (2022)

Cesar N. Prieto Kullmer, Jacob A. Kautzky, Shane W. Krska, Timothy Nowak, Spencer D. Dreher, David W. C. MacMillan

Merging Directed C–H Activations with High-Throughput Experimentation: Development of Iridium-Catalyzed C–H Aminations Applicable to Late-Stage Functionalization (2022)

Erik Weis, Maria Johansson, Pernilla Korsgren, Belén Martín-Matute, Magnus J. Johansson

High-Throughput Approach toward the Development of a Mizoroki–Heck Reaction To Access Tricyclic Spirolactones (2020)

James R. Annand, Paul S. Riehl, Danielle M. Schultz, Corinna S. Schindler

Working at the interfaces of data science and synthetic electrochemistry (2022)

Jesus I. Martinez Alvarado, Jonathan M. Meinhardt, Song Lin

Air-Tolerant Nickel-Catalyzed Cyanation of (Hetero)aryl Halides Enabled by Polymethylhydrosiloxane, a Green Reductant (2022)

J Caleb Hethcox, Renee J Sifri

Flexible automation accelerates materials discovery (2021)

Benjamin P. MacLeod, Fraser G. L. Parlane, Amanda K. Brown, Jason E. Hein, Curtis P. Berlinguette

Air-Tolerant Nickel-Catalyzed Cyanation of (Hetero)aryl Halides Enabled by Polymethylhydrosiloxane, a Green Reductant (2022)

J Caleb Hethcox, Renee J Sifri

A “Pool and Split” Approach to the Optimization of Challenging Pd-Catalyzed C–N Cross-Coupling Reactions (2022)

James M. Fordham, Philipp Kollmus, Monika Cavegn, Regina Schneider, Marco Santagostino

Automation and computer-assisted planning for chemical synthesis (2021)

Yuning Shen, Julia E. Borowski, Melissa A. Hardy, Richmond Sarpong, Abigail G. Doyle, Tim Cernak

Autonomous platforms for data-driven organic synthesis (2022)

Wenhao Gao, Priyanka Raghavan, Connor W. Coley

Identification of an Oxalamide Ligand for Copper‐Catalyzed C−O Couplings from a Pharmaceutical Compound Library (2019)

Vincent S. Chan, Scott W. Krabbe, Changfeng Li, Lijie Sun, Yue Liu, Alex J. Nett

Leveraging High-Throughput Experimentation to Drive Pharmaceutical Route Invention: A Four-Step Commercial Synthesis of Branebrutinib (BMS-986195) (2022)

Jason M. Stevens, Eric M. Simmons, Yichen Tan, Alina Borovika, Junying Fan, Robert V. Forest, Peng Geng, Carlos A. Guerrero, Sha Lou, Dimitri Skliar, Sarah E. Steinhardt, Neil A. Strotman

Using Data Science To Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources (2022)

Stavros K. Kariofillis, Shutian Jiang, Andrzej M. Żurański, Shivaani S. Gandhi, Jesus I. Martinez Alvarado, Abigail G. Doyle

Pharmaceutical diversification via palladium oxidative addition complexes (2019)

Mycah R. Uehling, Ryan P. King, Shane W. Krska, Tim Cernak, Stephen L. Buchwald

Automated multi-objective reaction optimisation: which algorithm should I use? (2022)

Pia Müller, Adam D. Clayton, Jamie Manson, Samuel Riley, Oliver S. May, Norman Govan, Stuart Notman, Steven V. Ley, Thomas W. Chamberlain, Richard A. Bourne

A General, Multimetallic Cross-Ullmann Biheteroaryl Synthesis from Heteroaryl Halides and Heteroaryl Triflates (2021)

Kai Kang, Nathan L. Loud, Tarah A. DiBenedetto, Daniel J. Weix

Automating drug discovery (2018)

Gisbert Schneider

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings (2021)

Daniel Zell, Cian Kingston, Janis Jermaks, Sleight R. Smith, Natalie Seeger, Jana Wassmer, Lauren E. Sirois, Chong Han, Haiming Zhang, Matthew S. Sigman, Francis Gosselin

Automated High-Throughput Partition Coefficient Determination with Image Analysis for Rapid Reaction Workup Process Development and Modeling (2021)

Sophie Duffield, Luigi Da Vià, Amelia Celeste Bellman, Fabio Chiti

Controlling an organic synthesis robot with machine learning to search for new reactivity (2018)

Jarosław M. Granda, Liva Donina, Vincenza Dragone, De-Liang Long, Leroy Cronin

cis-4-Alkoxydialkyl- andcis-4-Alkoxydiarylprolinol Organocatalysts: High Throughput Experimentation (HTE)-Based and Design of Experiments (DoE)-Guided Development of a Highly Enantioselectiveaza-Michael Addition of Cyclic Imides to α,β-Unsaturated Aldehyd (2017)

Ismael Arenas, Alessandro Ferrali, Carles Rodríguez-Escrich, Fernando Bravo, Miquel A. Pericàs

Enabling Metallophotoredox Catalysis in Parallel Solution-Phase Synthesis Using Disintegrating Reagent Tablets (2021)

Niginia Borlinghaus, Barbara Schönfeld, Stephanie Heitz, Johanna Klee, Stella Vukelić, Wilfried M. Braje, Anais Jolit

ChemBead Enabled High‐Throughput Cross‐Electrophile Coupling Reveals a New Complementary Ligand (2021)

Ana L. Aguirre, Nathan L. Loud, Keywan A. Johnson, Daniel J. Weix, Ying Wang

Development of a High-Throughput Kinetics Protocol and Application to an Aza-Michael Reaction (2022)

Xiao Li, Anna L. Dunn

The Chosen Few: Parallel Library Reaction Methodologies for Drug Discovery (2022)

Amanda W. Dombrowski, Ana L. Aguirre, Anurupa Shrestha, Kathy A. Sarris, Ying Wang

Solid, Noncovalent Formulation of Biocatalysts for Rapid and Accurate Submilligram Dosing to Microtiter Plates (2021)

Jesse T. C. Brown, Noah P. Tu, Ryan M. Phelan

A direct-to-biology high-throughput chemistry approach to reactive fragment screening (2021)

Ross P. Thomas, Rachel E. Heap, Francesca Zappacosta, Emma K. Grant, Peter Pogány, Stephen Besley, David J. Fallon, Michael M. Hann, David House, Nicholas C. O. Tomkinson, Jacob T. Bush

Unlocking the Potential of High-Throughput Experimentation for Electrochemistry with a Standardized Microscale Reactor (2021)

Jonas Rein, James R. Annand, Michael K. Wismer, Jiantao Fu, Juno C. Siu, Artis Klapars, Neil A. Strotman, Dipannita Kalyani, Dan Lehnherr, Song Lin

Reagent and Catalyst Capsules: A Chemical Delivery System for Reaction Screening and Parallel Synthesis (2021)

Niginia Borlinghaus, Johannes Kaschel, Johanna Klee, Vanessa Haller, Jasmin Schetterl, Stephanie Heitz, Tanja Lindner, Justin D. Dietrich, Wilfried M. Braje, Anais Jolit

Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge (2021)

Matthew N. Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Işık, John D. Chodera, David L. Mobley

Robot-Accelerated Perovskite Investigation and Discovery (2020)

Zhi Li, Mansoor Ani Najeeb, Liana Alves, Alyssa Z. Sherman, Venkateswaran Shekar, Peter Cruz Parrilla, Ian M. Pendleton, Wesley Wang, Philip W. Nega, Matthias Zeller, Joshua Schrier, Alexander J. Norquist, Emory M. Chan

Automation isn't automatic (2021)

Melodie Christensen, Lars P. E. Yunker, Parisa Shiri, Tara Zepel, Paloma L. Prieto, Shad Grunert, Finn Bork, Jason E. Hein

Enzyme activity deviates due to spatial and temporal temperature profiles in commercial microtiter plate readers (2016)

Jan-Hendrik Grosch, Michaela Sieben, Clemens Lattermann, Kira Kauffmann, Jochen Büchs, Antje C. Spieß

The Open Reaction Database (2021)

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

Rapid Optimization of Photoredox Reactions for Continuous-Flow Systems Using Microscale Batch Technology (2021)

María González-Esguevillas, David F. Fernández, Juan A. Rincón, Mario Barberis, Oscar de Frutos, Carlos Mateos, Susana García-Cerrada, Javier Agejas, David W. C. MacMillan

A High-Throughput Approach to Discovery: Heck-Type Reactivity with Aldehydes (2018)

Stephen Newman, Jaya Vandavasi

Prediction of chemical reaction yields using deep learning (2021)

Philippe Schwaller, Alain C Vaucher, Teodoro Laino, Jean-Louis Reymond

Overcoming “speed limits” in high throughput chromatographic analysis (2017)

Kerstin Zawatzky, Chandan L. Barhate, Erik L. Regalado, Benjamin F. Mann, Nicholas Marshall, Jeffrey C. Moore, Christopher J. Welch

Microscale purification in support of high-throughput medicinal chemistry (2021)

Chandan L. Barhate, Andrew F. Donnell, Merrill Davies, Ling Li, Yong Zhang, Fukang Yang, Regina Black, Greg Zipp, Yingru Zhang, Cullen L. Cavallaro, E. Scott Priestley, Harold N. Weller

High-Throughput Electrochemistry: State of the Art, Challenges, and Perspective (2021)

Alfie G. Wills, Sylvain Charvet, Claudio Battilocchio, Christopher C. Scarborough, Katherine M. P. Wheelhouse, Darren L. Poole, Nessa Carson, Julien C. Vantourout

Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion (2021)

Yuanqing Tang, Zhi Li, Mansoor Ani Najeeb Nellikkal, Hamed Eramian, Emory M. Chan, Alexander J. Norquist, D. Frank Hsu, Joshua Schrier

Combining generative artificial intelligence and on-chip synthesis for de novo drug design (2021)

Francesca Grisoni, Berend J. H. Huisman, Alexander L. Button, Michael Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider

Predicting Reaction Yields via Supervised Learning (2021)

Andrzej M. Żurański, Jesus I. Martinez Alvarado, Benjamin J. Shields, Abigail G. Doyle

Chemistry Informer Libraries: Conception, Early Experience, and Role in the Future of Cheminformatics (2021)

Spencer D. Dreher, Shane W. Krska

Automated Experimentation Powers Data Science in Chemistry (2021)

Yao Shi, Paloma L. Prieto, Tara Zepel, Shad Grunert, Jason E. Hein

Ultrahigh-Throughput Experimentation for Information-Rich Chemical Synthesis (2021)

Babak Mahjour, Yuning Shen, Tim Cernak

High‐Throughput Reaction Screening with Nanomoles of Solid Reagents Coated on Glass Beads (2019)

Noah P. Tu, Amanda W. Dombrowski, Gashaw M. Goshu, Anil Vasudevan, Stevan W. Djuric, Ying Wang

Synthesis of Proline Analogues via Rh-Catalyzed Asymmetric Conjugate Addition (2021)

Emma K. Edelstein, Danica A. Rankic, Caroline C. Dudley, Spencer E. McMinn, Donovon A. Adpressa

Standardized Stirring for Small Scale Surveys** (2021)

Isaac Omari, Mathias Paul, J. Scott McIndoe

Accelerated Development of a Scalable Ring-Closing Metathesis to Manufacture AMG 176 Using a Combined High-Throughput Experimentation and Computational Modeling Approach (2020)

Gabrielle St-Pierre, Alan H. Cherney, Wencan Chen, Xiaofei Dong, Peter K. Dornan, Daniel J. Griffin, K. N. Houk, Janice B. Lin, Stephen Osgood, Maria V. Silva Elipe, Heath C. Timmons, Yong Xie, Jason S. Tedrow, Oliver R. Thiel, Austin G. Smith

Bayesian reaction optimization as a tool for chemical synthesis (2021)

Benjamin J. Shields, Jason Stevens, Jun Li, Marvin Parasram, Farhan Damani, Jesus I. Martinez Alvarado, Jacob M. Janey, Ryan P. Adams, Abigail G. Doyle

Reaction screening in multiwell plates: high-throughput optimization of a Buchwald-Hartwig amination (2021)

Adam Cook, Roxanne Clément, Stephen G. Newman

High-Throughput Mass Spectrometry for Hit Identification: Current Landscape and Future Perspectives (2021)

David G. McLaren, Vinit Shah, Thomas Wisniewski, Lucien Ghislain, Chang Liu, Hui Zhang, S. Adrian Saldanha

A Perspective on the Analytical Challenges Encountered in High-Throughput Experimentation (2021)

Rachel Grainger, Stuart Whibley

Cleaning Matters! (2019)

Ahmed Salaheldin Mahmoud, Doris Segets

An Under-Appreciated Source of Reproducibility Issues in Cross-Coupling: Solid-State Decomposition of Primary Sodium Alkoxides in Air (2021)

Robert Wethman, Joseph Derosa, Van T. Tran, Taeho Kang, Omar Apolinar, Anuji Abraham, Roman Kleinmans, Steven R. Wisniewski, John R. Coombs, Keary M. Engle

A Validated “Pool and Split” Approach to Screening and Optimization of Copper-Catalyzed C–N Cross-Coupling Reactions (2020)

Raphael R. Steimbach, Philipp Kollmus, Marco Santagostino

Use of High-Throughput Tools for Telescoped Continuous Flow Synthesis of an Alkynylnaphthyridine Anticancer Agent, HSN608 (2020)

Shruti A. Biyani, Qingqing Qi, Jingze Wu, Yuta Moriuchi, Elizabeth A. Larocque, Herman O. Sintim, David H. Thompson

Solubility Behaviors and Correlations of Common Organic Solvents (2020)

Jun Qiu, Jacob Albrecht, Jacob Janey

Aryl Amination Using Soluble Weak Base Enabled by a Water-Assisted Mechanism (2020)

Sii Hong Lau, Peng Yu, Liye Chen, Christina B. Madsen-Duggan, Michael J. Williams, Brad P. Carrow

Recent Advances in High-Throughput Automated Powder Dispensing Platforms for Pharmaceutical Applications (2020)

Matthew N. Bahr, Mark A. Morris, Noah P. Tu, Aakankschit Nandkeolyar

Practical guide on MALDI-TOF MS method development for high throughput profiling of pharmaceutically relevant, small molecule chemical reactions (2020)

William D. Blincoe, Shishi Lin, Spencer D. Dreher, Huaming Sheng

Laboratory of the future: a modular flow platform with multiple integrated PAT tools for multistep reactions (2019)

Peter Sagmeister, Jason D. Williams, Christopher A. Hone, C. Oliver Kappe

Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors (2017)

Tim Cernak, Nathan J. Gesmundo, Kevin Dykstra, Yang Yu, Zhicai Wu, Zhi-Cai Shi, Petr Vachal, Donald Sperbeck, Shuwen He, Beth Ann Murphy, Lisa Sonatore, Steven Williams, Maria Madeira, Andreas Verras, Maud Reiter, Claire Heechoon Lee, James Cuff, Edward C. Sherer, Jeffrey Kuethe, Stephen Goble, Nicholas Perrotto, Shirly Pinto, Dong-Ming Shen, Ravi Nargund, James Balkovec, Robert J. DeVita, Spencer D. Dreher

Automated, Accelerated Nanoscale Synthesis of Iminopyrrolidines (2020)

Angelina Osipyan, Shabnam Shaabani, Robert Warmerdam, Svitlana V Shishkina, Harry Boltz, Alexander Dömling

High-throughput Organometallic Chemistry: Chemical Approaches, Experimental Methods, and Screening Techniques (2007)

V. Murphy

Late-stage functionalization of biologically active heterocycles through photoredox catalysis (2014)

Daniel A. DiRocco, Kevin Dykstra, Shane Krska, Petr Vachal, Donald V. Conway, Matthew Tudge

Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding (2020)

Gabriel H. S. Dreiman, Magda Bictash, Paul V. Fish, Lewis Griffin, Fredrik Svensson

Predicting performance of photochemical transformations for scaling up in different platforms by combining high-throughput experimentation with computational modeling (2020)

Melda Sezen-Edmonds, Jose E Tabora, Benjamin M. Cohen, Serge Zaretsky, Eric M. Simmons, Trevor C. Sherwood, Antonio Ramirez

Autonomous Discovery in the Chemical Sciences Part II: Outlook (2020)

Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

Autonomous Discovery in the Chemical Sciences Part I: Progress (2019)

Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

High throughput technology: approaches of research in homogeneous and heterogeneous catalysis (2020)

Stephan A. Schunk, Natalia Böhmer, Cornelia Futter, Andreas Kuschel, Eko Prasetyo, Thomas Roussière

Iterative experimental design based on active machine learning reduces the experimental burden associated with reaction screening (2020)

Natalie Suzanne Eyke, William H. Green, Klavs F Jensen

High-throughput evaluation of in situ-generated cobalt(iii) catalysts for acyl fluoride synthesis (2017)

Graham M. Lee, Roxanne Clément, R. Tom Baker

High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions (2019)

Eric S. Isbrandt, Ryan J. Sullivan, Stephen G. Newman

High-Throughput Classical Chiral Resolution Screening of Synthetic Intermediates: Effects of Resolving Agents, Crystallization Solvents, and Other Factors (2020)

Jun Qiu, Jason M. Stevens

Boxing Clever: Robotic Screening of Catalysts Using an Adapted Gas Chromatograph (2020)

Andrew I. Cooper

9.02 High-Throughput Analysis for High-Throughput Experimentation in Organic Chemistry (2014)

W. Schafer, X. Bu, X. Gong, L.A Joyce, C.J. Welch

Microtiter Plate (MTP) Reaction Screening and Optimization of Surfactant Chemistry: Examples of Suzuki–Miyaura and Buchwald–Hartwig Cross-Couplings in Water (2018)

Cara E. Brocklehurst, Fabrice Gallou, J. Constanze D. Hartwieg, Marco Palmieri, Dominik Rufle

High-Throughput Screening of Reductive Amination Reactions Using Desorption Electrospray Ionization Mass Spectrometry (2020)

David Land Logsdon, Yangjie Li, Tiago Jose Paschoal Sobreira, Christina R. Ferreira, David H. Thompson, R. Graham Cooks

Exploring Homogeneous Conditions for Mild Buchwald–Hartwig Amination in Batch and Flow (2020)

Saeed K. Kashani, Jacob E. Jessiman, Stephen G. Newman

The Evolution of Chemical High-Throughput Experimentation To Address Challenging Problems in Pharmaceutical Synthesis (2017)

Shane W. Krska, Daniel A. DiRocco, Spencer D. Dreher, Michael Shevlin

High-Throughput Extractions: A New Paradigm for Workup Optimization in Pharmaceutical Process Development (2016)

Joshua A. Selekman, Kristy Tran, Zhongmin Xu, Michael Dummeldinger, Susanne Kiau, Joseph Nolfo, Jacob Janey

Development of a Highly Automated Workflow for Investigating Polymorphism and Assessing Risk of Forming Undesired Crystal Forms within a Crystallization Design Space (2016)

Joshua A. Selekman, Daniel Roberts, Victor Rosso, Jun Qiu, Joseph Nolfo, Qi Gao, Jacob Janey

High-Throughput and Ultrafast Liquid Chromatography (2020)

Alexander S. Kaplitz, Glenn A. Kresge, Benjamin Selover, Leah Horvat, Edward G. Franklin, Justin M. Godinho, Kaitlin M. Grinias, Samuel W. Foster, Joshua J. Davis, James P. Grinias

High-Throughput Discovery and Evaluation of a General Catalytic Method for N-Arylation of Weakly Nucleophilic Sulfonamides (2019)

Joseph Becica, Damian P. Hruszkewycz, Janelle E. Steves, Jennifer M. Elward, David C. Leitch, Graham E. Dobereiner

Rise of the Robots (2020)

Nessa Carson

A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow (2018)

Damith Perera, Joseph W. Tucker, Shalini Brahmbhatt, Christopher J. Helal, Ashley Chong, William Farrell, Paul Richardson, Neal W. Sach

The power and accessibility of high-throughput methods for catalysis research (2019)

C. Liana Allen, David C. Leitch, Michael S. Anson, Matthew A. Zajac

Engineering Chemistry Innovation (2019)

Jeffrey Y. Pan

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods (2016)

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

Nanoscale synthesis and affinity ranking (2018)

Nathan J. Gesmundo, Bérengère Sauvagnat, Patrick J. Curran, Matthew P. Richards, Christine L. Andrews, Peter J. Dandliker, Tim Cernak

Organic chemistry. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules (2015)

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

Reagent Design and Ligand Evolution for the Development of a Mild Copper-Catalyzed Hydroxylation Reaction (2017)

Patrick S. Fier, Kevin M. Maloney

Collaborative Evaluation of Commercially Available Automated Powder Dispensing Platforms for High-Throughput Experimentation in Pharmaceutical Applications (2018)

Matthew N. Bahr, David B. Damon, Simon D. Yates, Alexander S. Chin, J. David Christopher, Samuel Cromer, Nicholas Perrotto, Jorge Quiroz, Victor Rosso

High-Throughput Automation in Chemical Process Development (2017)

Joshua A. Selekman, Jun Qiu, Kristy Tran, Jason Stevens, Victor Rosso, Eric Simmons, Yi Xiao, Jacob Janey

The Power of High-Throughput Experimentation in Homogeneous Catalysis Research for Fine Chemicals (2003)

Johannes G. de Vries, André H.M. de Vries

Practical High-Throughput Experimentation for Chemists (2017)

Michael Shevlin

High-Throughput Automated Design of Experiment (DoE) and Kinetic Modeling to Aid in Process Development of an API (2018)

Christopher Nunn, Andrew DiPietro, Neil Hodnett, Pu Sun, Kenneth M. Wells

Solubility Correlations of Common Organic Solvents (2018)

Jun Qiu, Jacob Albrecht

Ligand libraries for high throughput screening of homogeneous catalysts (2018)

Marc Renom-Carrasco, Laurent Lefort

Versatile Methods to Dispense Submilligram Quantities of Solids Using Chemical-Coated Beads for High-Throughput Experimentation (2019)

M. Cynthia Martin, Gashaw M. Goshu, Jeffery R. Hartnell, Collin D. Morris, Ying Wang, Noah P. Tu

Automation: Chemistry shoots for the Moon (2019)

Katharine Sanderson

High throughput analysis enables high throughput experimentation in pharmaceutical process research (2019)

Christopher J. Welch

The Evolution of High-Throughput Experimentation in Pharmaceutical Development and Perspectives on the Future (2019)

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 W. C. 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

Uniting laboratory automation, DoE data, and modeling techniques to accelerate chemical process development (2019)

Victor Rosso, Jacob Albrecht, Frederick Roberts, Jacob M. Janey

Kinetic and Data-Driven Reaction Analysis for Pharmaceutical Process Development (2020)

Ke Wang, Lu Han, Jason Mustakis, Bryan Li, Javier Magano, David B. Damon, Amelie Dion, Mark T. Maloney, Ronald Post, Ruizhi Li

High-Throughput Salt Screening of Synthetic Intermediates: Effects of Solvents, Counterions, and Counterion Solubility (2020)

Jun Qiu, Anisha Patel, Jason M. Stevens