Artificial‐Intelligence‐Driven Organic Synthesis—En Route towards Autonomous Synthesis?

Empel, Claire; Koenigs, René M.

doi:10.1002/anie.201911062

Cited by 32 publications

(20 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We expect that the recent advances in AI to make a significant impact in this area of fragment sociability and growth vector elaboration in the near future. 86,87 Conclusions FBDD is a key hit-finding technology for drug discovery and has enabled the discovery of several approved drugs. However, as the field of FBDD has developed over the past 20 years it has revealed the need for further development in the field of organic synthesis to successfully functionalise specific growth vectors of polar, unprotected small molecules using medicinal chemistry relevant transformations.…”

Section: Rsc Medicinal Chemistry Reviewmentioning

confidence: 99%

Fragment-based drug discovery: opportunities for organic synthesis

Denis¹,

Hall²,

Murray³

et al. 2021

RSC Med. Chem.

View full text Add to dashboard Cite

show abstract

Section: Rsc Medicinal Chemistry Reviewmentioning

confidence: 99%

Fragment-based drug discovery: opportunities for organic synthesis

Denis¹,

Hall²,

Murray³

et al. 2021

RSC Med. Chem.

View full text Add to dashboard Cite

show abstract

“…As an example, the SPiDER software uses self-organising maps to predict drug equivalence relationships [152]. Numerous other techniques including SVMs, RFs and NNs have been used for virtual screening of hit compounds [153]; similarly, AI techniques have proved useful in predicting the ensuing best synthetic routes [154,155] or enantiomeric excess [156].…”

Section: Further Issuesmentioning

confidence: 99%

AI in drug development: a multidisciplinary perspective

Gallego

Naveiro

Roca³

et al. 2021

Mol Divers

View full text Add to dashboard Cite

The introduction of a new drug to the commercial market follows a complex and long process that typically spans over several years and entails large monetary costs due to a high attrition rate. Because of this, there is an urgent need to improve this process using innovative technologies such as artificial intelligence (AI). Different AI tools are being applied to support all four steps of the drug development process (basic research for drug discovery; pre-clinical phase; clinical phase; and postmarketing). Some of the main tasks where AI has proven useful include identifying molecular targets, searching for hit and lead compounds, synthesising drug-like compounds and predicting ADME-Tox. This review, on the one hand, brings in a mathematical vision of some of the key AI methods used in drug development closer to medicinal chemists and, on the other hand, brings the drug development process and the use of different models closer to mathematicians. Emphasis is placed on two aspects not mentioned in similar surveys, namely, Bayesian approaches and their applications to molecular modelling and the eventual final use of the methods to actually support decisions. Graphic abstract Promoting a perfect synergy

show abstract

“…In the recent literature on flow synthesis, there were certain suggestions of how to diversify different flow synthesis systems, i.e., by differentiating between "automated" and "autonomous" flow synthesis systems [296]. As can be read, automated systems require human input to determine the boundaries of operating parameters, thresholds, and protocols, while autonomous flow synthesis systems can react to output parameters of the system such as, e.g., reaction yield or purity of the obtained products without human input.…”

Section: Toward the Automation Of Chemical Flow Systemsmentioning

confidence: 99%

“…Although, in a very recent paper [296], one can learn that "future advances may include the hyphenation of online reactor analytics that would allow a read-out of the reaction progress to alter the reaction parameters using feedback algorithms", and that it can be achieved in the upcoming years, some examples of this approach can already be found in the literature on flow synthesis. For instance, in the designed microfluidic platform for multidimensional screening, chemical reactions were evaluated employing multiple variables [320].…”

Section: Automated Flow Analytical and Synthetic Systemsmentioning

confidence: 99%

Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications

Trojanowicz

2020

Molecules

View full text Add to dashboard Cite

Flow chemistry is an area of contemporary chemistry exploiting the hydrodynamic conditions of flowing liquids to provide particular environments for chemical reactions. These particular conditions of enhanced and strictly regulated transport of reagents, improved interface contacts, intensification of heat transfer, and safe operation with hazardous chemicals can be utilized in chemical synthesis, both for mechanization and automation of analytical procedures, and for the investigation of the kinetics of ultrafast reactions. Such methods are developed for more than half a century. In the field of chemical synthesis, they are used mostly in pharmaceutical chemistry for efficient syntheses of small amounts of active substances. In analytical chemistry, flow measuring systems are designed for environmental applications and industrial monitoring, as well as medical and pharmaceutical analysis, providing essential enhancement of the yield of analyses and precision of analytical determinations. The main concept of this review is to show the overlapping of development trends in the design of instrumentation and various ways of the utilization of specificity of chemical operations under flow conditions, especially for synthetic and analytical purposes, with a simultaneous presentation of the still rather limited correspondence between these two main areas of flow chemistry.

show abstract

Artificial‐Intelligence‐Driven Organic Synthesis—En Route towards Autonomous Synthesis?

Cited by 32 publications

References 16 publications

Fragment-based drug discovery: opportunities for organic synthesis

Fragment-based drug discovery: opportunities for organic synthesis

AI in drug development: a multidisciplinary perspective

Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications

Contact Info

Product

Resources

About