Streamlining bioactive molecular discovery through integration and automation

Chow, Shiao Y.; Liver, Samuel; Nelson, Adam

doi:10.1038/s41570-018-0025-7

Cited by 40 publications

(39 citation statements)

References 56 publications

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“…We join many others in touting the promise of autonomous or accelerated discovery [239,241,[250][251][252][253][254][255][256][257][258].…”

Section: Discussionmentioning

confidence: 99%

“…These constraints on the design space to ensure compatibility with automated validation prevent us from addressing many interesting questions and optimization objectives. Chow et al describe several case studies where certain steps in the drug discovery have been integrated with each other for increased efficiency, but acknowledge-as others have-that all stages must be automated and integrated for maximal efficiency [239][240][241].…”

Section: Challenge: Demonstrate Design-make-test Beyond Proof-of-conceptmentioning

confidence: 99%

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Autonomous Discovery in the Chemical Sciences Part II: Outlook

2020

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This two‐part Review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary studies. It is increasingly important to articulate what the role of automation and computation has been in the scientific process and how that has or has not accelerated discovery. One can argue that even the best automated systems have yet to “discover” despite being incredibly useful as laboratory assistants. We must carefully consider how they have been and can be applied to future problems of chemical discovery in order to effectively design and interact with future autonomous platforms. The majority of this Review defines a large set of open research directions, including improving our ability to work with complex data, build empirical models, automate both physical and computational experiments for validation, select experiments, and evaluate whether we are making progress towards the ultimate goal of autonomous discovery. Addressing these practical and methodological challenges will greatly advance the extent to which autonomous systems can make meaningful discoveries.

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“…We join many others in touting the promise of autonomous or accelerated discovery [239,241,[250][251][252][253][254][255][256][257][258].…”

Section: Discussionmentioning

confidence: 99%

Section: Challenge: Demonstrate Design-make-test Beyond Proof-of-conceptmentioning

confidence: 99%

Autonomous Discovery in the Chemical Sciences Part II: Outlook

2020

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“…High-throughput experimentation (HTE) techniques hold the potential to revolutionize modern catalysis and reaction discovery by enabling the exploration of a myriad reaction conditions in a time and resource-efficient manner (1)(2)(3)(4)(5)(6). In recent years, efforts have been directed towards the development of mass spectrometry-based (MS) HTE systems for the automated processing of Pd-based cross-coupling reactions on nanomole scale, in both batch and continuous flow settings (7)(8)(9)(10).…”

Section: Main Textmentioning

confidence: 99%

A Droplet Microfluidic Platform for High-Throughput Photochemical Reactions

Sun¹,

Steyer²,

Allen³

et al. 2020

Preprint

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“…igh-throughput experimentation (HTE) techniques hold the potential to revolutionize modern catalysis and reaction discovery by enabling the exploration of myriad reaction conditions in a time and resource-efficient manner [1][2][3][4][5][6] . In recent years, efforts have been directed towards the development of mass spectrometry-based (MS) HTE systems for the automated processing of Pd-based cross-coupling reactions on nanomole scale, in both batch and continuous flow settings [7][8][9][10] .…”

mentioning

confidence: 99%

A droplet microfluidic platform for high-throughput photochemical reaction discovery

et al. 2020

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The implementation of continuous flow technology is critical towards enhancing the application of photochemical reactions for industrial process development. However, there are significant time and resource constraints associated with translating discovery scale vial-based batch reactions to continuous flow scale-up conditions. Herein we report the development of a droplet microfluidic platform, which enables high-throughput reaction discovery in flow to generate pharmaceutically relevant compound libraries. This platform allows for enhanced material efficiency, as reactions can be performed on picomole scale. Furthermore, high-throughput data collection via on-line ESI mass spectrometry facilitates the rapid analysis of individual, nanoliter-sized reaction droplets at acquisition rates of 0.3 samples/s. We envision this high-throughput screening platform to expand upon the robust capabilities and impact of photochemical reactions in drug discovery and development.

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Streamlining bioactive molecular discovery through integration and automation

Cited by 40 publications

References 56 publications

Autonomous Discovery in the Chemical Sciences Part II: Outlook

Autonomous Discovery in the Chemical Sciences Part II: Outlook

A Droplet Microfluidic Platform for High-Throughput Photochemical Reactions

A droplet microfluidic platform for high-throughput photochemical reaction discovery

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