Log in

Relevant bibliographies by topics / Retrosynthesis

Contents

Journal articles
Dissertations / Theses
Books
Book chapters
Conference papers

Academic literature on the topic 'Retrosynthesis'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Retrosynthesis.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Retrosynthesis"

1

Williams, Craig M., and Madeleine A. Dallaston. "The Future of Retrosynthesis and Synthetic Planning: Algorithmic, Humanistic or the Interplay?" Australian Journal of Chemistry 74, no. 5 (2021): 291. http://dx.doi.org/10.1071/ch20371.

Full text

Abstract:

The practice of deploying and teaching retrosynthesis is on the cusp of considerable change, which in turn forces practitioners and educators to contemplate whether this impending change will advance or erode the efficiency and elegance of organic synthesis in the future. A short treatise is presented herein that covers the concept of retrosynthesis, along with exemplified methods and theories, and an attempt to comprehend the impact of artificial intelligence in an era when freely and commercially available retrosynthetic and forward synthesis planning programs are increasingly prevalent. Will the computer ever compete with human retrosynthetic design and the art of organic synthesis?

APA, Harvard, Vancouver, ISO, and other styles

2

Smith, Joel M., Stephen J. Harwood, and Phil S. Baran. "Radical Retrosynthesis." Accounts of Chemical Research 51, no. 8 (August 2, 2018): 1807–17. http://dx.doi.org/10.1021/acs.accounts.8b00209.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Turner, Nicholas J., and Elaine O'Reilly. "Biocatalytic retrosynthesis." Nature Chemical Biology 9, no. 5 (April 17, 2013): 285–88. http://dx.doi.org/10.1038/nchembio.1235.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

SS, Fatahala. "Retrosynthesis analysis; a way to design a retrosynthesis map for Pyridine and pyrimidine ring." Annals of Advances in Chemistry 1, no. 2 (2017): 057–60. http://dx.doi.org/10.29328/journal.aac.1001007.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Nair, Vishnu H., Philippe Schwaller, and Teodoro Laino. "Data-driven Chemical Reaction Prediction and Retrosynthesis." CHIMIA International Journal for Chemistry 73, no. 12 (December 18, 2019): 997–1000. http://dx.doi.org/10.2533/chimia.2019.997.

Full text

Abstract:

The synthesis of organic compounds, which is central to many areas such as drug discovery, material synthesis and biomolecular chemistry, requires chemists to have years of knowledge and experience. The development of technologies with the potential to learn and support experts in the design of synthetic routes is a half-century-old challenge with an interesting revival in the last decade. In fact, the renewed interest in artificial intelligence (AI), driven mainly by data availability, is profoundly changing the landscape of computer-aided chemical reaction prediction and retrosynthetic analysis. In this article, we briefly review different approaches to predict forward reactions and retrosynthesis, with a strong focus on data-driven ones. While data-driven technologies still need to demonstrate their full potential compared to expert rule-based systems in synthetic chemistry, the acceleration experienced in the last decade is a convincing sign that where we use software today, there will be AI tomorrow. This revolution will help and empower bench chemists, driving the transformation of chemistry towards a high-tech business over the next decades.

APA, Harvard, Vancouver, ISO, and other styles

6

Guo, Zhongliang, Stephen Wu, Mitsuru Ohno, and Ryo Yoshida. "Bayesian Algorithm for Retrosynthesis." Journal of Chemical Information and Modeling 60, no. 10 (September 25, 2020): 4474–86. http://dx.doi.org/10.1021/acs.jcim.0c00320.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Proudfoot, John R. "Molecular Complexity and Retrosynthesis." Journal of Organic Chemistry 82, no. 13 (June 12, 2017): 6968–71. http://dx.doi.org/10.1021/acs.joc.7b00714.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Turner, Nicholas J., and Elaine O'Reilly. "ChemInform Abstract: Biocatalytic Retrosynthesis." ChemInform 44, no. 29 (July 1, 2013): no. http://dx.doi.org/10.1002/chin.201329258.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Rother, Dörte, and Stephan Malzacher. "Computer-aided enzymatic retrosynthesis." Nature Catalysis 4, no. 2 (February 2021): 92–93. http://dx.doi.org/10.1038/s41929-021-00582-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Chen, Lihua, Joseph Kern, Jordan P. Lightstone, and Rampi Ramprasad. "Data-assisted polymer retrosynthesis planning." Applied Physics Reviews 8, no. 3 (September 2021): 031405. http://dx.doi.org/10.1063/5.0052962.

Full text

APA, Harvard, Vancouver, ISO, and other styles

More sources

Dissertations / Theses on the topic "Retrosynthesis"

1

Ishida, Shoichi. "Development of an AI-Driven Organic Synthesis Planning Approach with Retrosynthesis Knowledge." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263605.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Gehrke, Nicole. "Retrosynthese von Perlmutt." Phd thesis, Universität Potsdam, 2006. http://opus.kobv.de/ubp/volltexte/2006/797/.

Full text

Abstract:

In dieser Arbeit ist es gelungen, die Bedeutung physikalisch-chemischer Mechanismen in der Biomineralisation gegenüber der bisher angenommenen Dominanz spezifischer biomolekularer Erkennungsmechanismen aufzuzeigen. Dazu wurden drei Ansätze verfolgt: Zum einen wurden Studien zur Calciumcarbonatkristallisation durchgeführt. Zum anderen wurde das Biomineral Perlmutt intensiv untersucht. Als drittes wurde ein Modellsystem entwickelt, mit dem künstliches Perlmutt synthetisiert und ein Mechanismus für die Perlmuttmineralisation vorgeschlagen werden konnte.

Im ersten Schritt wurden in einem simplen Kristallisationsansatz komplexe Calciumcarbonatüberstrukturen ohne die Verwendung von Additiven synthetisiert. Es wurde gezeigt, daß diese durch orientierte Anlagerung von Nanopartikeln gebildet werden, bei der dipolare Felder eine wichtige Rolle zu spielen scheinen. Dieser Mechansimus war bislang für Calciumcarbonat unbekannt und ermöglicht die Synthese komplexer Kristallmorphologien, wodurch die Frage aufgeworfen wird, ob er bei der Biomineralbildung von Bedeutung sein kann. Durch Einsatz minimaler Mengen eines einfachen, synthetischen Additivs bei der Kristallisation wurden zu Überstrukturen angeordnete Aragonitplättchen synthetisiert, die von einer wenige nm dicken Schicht aus amorphen Calciumcarbonat umgeben sind. Eine solche Schicht wurde auch bei den Aragonitplättchen Perlmutts entdeckt (s.u.) und bietet möglicherweise in verschiedenen Systemen eine Erklärung für die Stabilisierung der sonst metastabilen Aragonitphase.

Im zweiten Schritt wurden bei der Untersuchung von natürlichem Perlmutt zwei bislang unbekannte Strukturmerkmale entdeckt: Es gibt Bereiche, die nicht aus den charakteristischen Plättchen bestehen, sondern wesentlich weniger stark mineralisert sind. Die Mineralphase besteht in diesen Bereichen aus Nanopartikeln. Es wurde weiterhin gezeigt, daß die Aragonitplättchen von einer wenige nm dicken Schicht aus amorphem Calciumcarbonat umgeben ist. Die gängigen Modelle der Perlmuttbildung sind mit diesen Beobachtungen nicht zu vereinbaren und somit zu hinterfragen. Dagegen deuten diese Ergebnisse ein Wachstum von Perlmutt über ACC-Nanopartikel an.

Unter der Annahme der Bedeutung physikalisch-chemischer Mechanismen in der Biomineralisation wurde schließlich als dritter Schritt ein Ansatz zur in vitro-Retrosynthese von Biomineralien ausgehend von ihrer unlöslichen Matrix entwickelt.

Mit diesem Ansatz ist es erstmals gelungen, künstliches Perlmutt auf synthetischem Wege herzustellen, das morphologisch nicht vom Original zu unterscheiden ist. Die existierenden Unterschiede konnten zeigen, daß der Mineralisationsprozeß nicht auf ein spezifisches Mikroumgebungssystem beschränkt, sondern "allgemeiner gültig"' sein muß.

Bei der Retrosynthese gibt es zwei Schlüsselfaktoren: Zum einen die demineralisierte unlösliche Perlmuttmatrix als dreidimensionales Gerüst für das künstliche Perlmutt, zum anderen amorphe Precursorpartikel, die die Mineralphase bilden. Es werden keinerlei Proteine oder andere Biomoleküle verwendet. Dieser Ansatz bietet die Möglichkeit, den Mineralisationsprozeß an einem in vitro-Modellsystem zu verfolgen, was für das in vivo-System, wenn überhaupt, nur unter starken Einschränkungen möglich ist.

Es wurde gezeigt, daß das künstliche Perlmutt über die Mesoskalentransformation von ACC-Precursorn innerhalb der Matrix gebildet wird und als möglicher Mechanismus bei der Biomineralisation von natürlichem Perlmutt diskutiert. Es konnte in der vorliegenden Arbeit konsequent gezeigt werden, daß die Imitation von Biomineralisationsprozessen in in vitro-Ansätzen möglich ist, wobei chemisch-physikalische Parameter dominieren.

In zukünftigen Studien sollten einerseits die mechanischen Eigenschaften des künstlichen Perlmutts untersucht werden, wofür sich in Vorversuchen im Rahmen dieser Arbeit die Nanoindentierung als geeignet herausgestellt hat. Es sollte geprüft werden, ob das hier ermittelte Prinzip zur Mineralisierung in der Materialentwicklung angewendet werden kann. Andererseits sollte die Retrosynthese auf andere Systeme ausgeweitet und in vivo-Studien durchgeführt werden, um die Gültigkeit der vorgeschlagenen Mechanismen zu überprüfen.
This thesis highlights the importance of physical-chemical mechanisms in biomineralisation and, thus, challenges the widely accepted dominance of specific biomolecular recognition mechanisms.

The work is divided into three parts: the first part addresses the crystallisation of calcium carbonate; the second part focuses on an intensive study of the biomineral, nacre, and, lastly, a retrosynthesis model system is designed and applied to synthesize artificial nacre. A mechanism for nacre mineralisation in nature is proposed.

Initially, complex calcium carbonate superstructures were synthesized in the absence of any additive. These were shown to grow by an oriented attachment mechanism of nanoparticles, presumably under the influence of dipolar fields. This growth mechanism has, to date, not been described for calcium carbonate. This mechanism opens the possibility to synthesize complex crystal morphologies of calcium carbonate and arises the question as to whether it plays a role in the growth of biominerals.

With the presence of small amounts of additives in calcium carbonate crystallisation it was possible to synthesize superstructures of aragonite platelets, each of which surrounded by a layer of amorphous calcium carbonate (ACC). Such ACC layers were also found in natural nacre (see below) and may explain the stabilisation of the metastable calcium carbonate polymorph aragonite.

In the second part of this thesis two unknown features of nacre structures were distinguished: Some areas within the nacre do not consist of the characteristic aragonite platelets but are mineralized only to a low degree. In these areas the mineral phase is clearly composed of nanoparticles. Furthermore, the aragonite platelets of nacre are shown to be surrounded by an ACC layer. Both observations contradict the classical models of nacre growth mechanisms but hint towards a growth via ACC nanoparticles.

Assuming the importance of physical-chemical mechanisms in biomineralisation, an approach for the in vitro retrosynthesis of biominerals was designed. Through this, it was possible, for the first time, to synthesize artificial nacre, which was indistinguishable in morphology from the original. The non-morphological differences between original and synthesized nacre showed that the biological process of mineralization is not limited to one specific microenvironment, but must be more general.

Two key factors are of importance for the retrosynthesis approach: 1) The demineralised nacre matrix, which forms a scaffold for the artificial mineral phase and; 2) amorphous nanoparticles as precursors, which transform into the mineral phase. No proteins or other biomolecules were utilized. In this way, the biomineralisation process could be followed in an in vitro model, a process, which is hardly possible in such detail under in vivo conditions. This work proves that the artificial nacre grows by a mesoscale transformation of ACC nanoparticles, and discusses this mechanism as a possible growth mechanism of natural nacre. This work consequently shows that it is possible to imitate biomineralisation processes in vitro and that, in–vitro, these processes are driven by physico-chemical parameters.

Future studies will involve investigation of the mechanical properties of the artificial nacre. First experiments indicate, that nanoindentation is hereby suitable. The potential application of the in vitro mineralization mechanism for new material development will be investigated. Furthermore, the retrosynthesis will be applied to other biomineral systems and, subsequently, in vivo studies will be performed so as to investigate the role of the proposed mechanisms for the natural biomineralisation process.

APA, Harvard, Vancouver, ISO, and other styles

3

Koch, Mathilde. "Computational modeling to design and analyze synthetic metabolic circuits." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS467/document.

Full text

Abstract:

Les buts de cette thèse sont doubles, et concernent les circuits métaboliques synthétiques, qui permettent de détecter des composants chimiques par transmission de signal et de faire du calcul en utilisant des enzymes. La première partie a consisté à développer des outils d’apprentissage actif et par renforcement pour améliorer la conception de circuits métaboliques et optimiser la biodétection et la bioproduction. Pour atteindre cet objectif, un nouvel algorithme (RetroPath3.0) fondé sur une recherche arborescente de Monte Carlo guidée par similarité est présenté. Cet algorithme, combiné à des règles de réaction apprises sur des données et des niveaux différents de promiscuité enzymatique, permet de focaliser l’exploration sur les composés et les chemins les plus prometteurs en bio-rétrosynthèse. Les chemins obtenus par rétrosynthèse peuvent être implémentés dans des cellules ou des systèmes acellulaires. Afin de concevoir le meilleur milieu pour optimiser la productivité du système, une méthode d’apprentissage actif qui explore efficacement l’espace combinatoire des composants du milieu a été développée.La deuxième partie a consisté à développer des méthodes d’analyse, pour générer des connaissances à partir de données biologiques, et modéliser les réponses de biocapteurs. Dans un premier temps, l’effet du nombre de copies de plasmides sur la sensibilité d’un biocapteur utilisant un facteur de transcription a été modélisé. Ensuite, en utilisant des systèmes acellulaires qui permettent un meilleur contrôle des variables expérimentales comme la concentration d’ADN, l’utilisation des ressources a été modélisée pour assurer que notre compréhension actuelle des phénomènes sous-jacents est suffisante pour rendre compte du comportement du circuit, en utilisant des modèles empiriques ou mécanistiques. Couplés aux outils de conception de circuits métaboliques, ces modèles ont ensuite permis de développer une nouvelle approche de calcul biologique, appelée perceptrons métaboliques.Dans l’ensemble, cette thèse présente des outils de conception et d’analyse pour les circuits métaboliques synthétiques. Ces outils ont été utilisés pour développer une nouvelle méthode permettant d’effectuer des calculs en biologie synthétique
The aims of this thesis are two-fold, and centered on synthetic metabolic circuits, which perform sensing and computation using enzymes.The first part consisted in developing reinforcement and active learning tools to improve the design of metabolic circuits and optimize biosensing and bioproduction. In order to do this, a novel algorithm (RetroPath3.0) based on similarity-guided Monte Carlo Tree Search to improve the exploration of the search space is presented. This algorithm, combined with data-derived reaction rules and varying levels of enzyme promiscuity, allows to focus exploration on the most promising compounds and pathways for bio-retrosynthesis. As retrosynthesis-based pathways can be implemented in whole cell or cell-free systems, an active learning method to efficiently explore the combinatorial space of components for rational media optimization was also developed, to design the best media maximizing cell-free productivity.The second part consisted in developing analysis tools, to generate knowledge from biological data and model biosensor response. First, the effect of plasmid copy number on sensitivity of a transcription-factor based biosensor was modeled. Then, using cell-free systems allowing for broader control over the experimental factors such as DNA concentration, resource usage was modeled to ensure our current knowledge of underlying phenomenons is sufficient to account for circuit behavior, using either empirical models or mechanistic models. Coupled with metabolic circuit design, those models allowed us to develop a new biocomputation approach, called metabolic perceptrons.Overall, this thesis presents tools to design and analyse synthetic metabolic circuits, which are a novel way to perform computation in synthetic biology

APA, Harvard, Vancouver, ISO, and other styles

4

Anzicek, Nika. "Studies towards a second-generation synthesis of the aplyronines." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/267831.

Full text

Abstract:

The aplyronines are a family of 24-membered macrolides of polyketide origin, isolated from the Japanese sea hare Aplysia kurodai. They exhibit an exceptional biological activity profile, acting through an actin and tubulin dual-targeting mechanism, with subnanomolar growth inhibitory potency against a diverse range of cancer cell lines. These characteristics render the aplyronines ideal payloads for antibody-drug conjugates but their prohibitively low natural abundance calls for an efficient total synthesis to overcome the supply issue. This dissertation describes the efforts towards developing a second-generation Paterson synthesis of the macrocyclic core of the aplyronines, focused on improving the scalability and selectivity of key transformations. Chapter 1 details the isolation, biological background and previous synthetic efforts towards the aplyronines to illustrate their therapeutic potential and the challenges associated with material sourcing by chemical synthesis. Chapter 2 presents the existing body of work on the aplyronine project within the Paterson group, highlighting the lessons learned over the past two decades and shortcomings to be addressed. Chapter 3 discusses a revised protecting group strategy towards the C1-C27 macrocyclic alcohol 159 with fewer manipulation steps. A refined reaction sequence featuring titanium aldol methodology and an enzymatic desymmetrisation process delivered multigram stocks of the C15-C27 aldehyde 161 upon scale- up, testifying to the robustness of the devised route. Synthesis of the C1-C14 northern fragment 253 closely followed the existing boron aldol approach with optimisation of the C11-C12 alkylation step, geared towards enhancing the regioselectivity. Chapter 4 describes the coupling of the two major fragments using an Horner-Wadsworth-Emmons reaction to assemble the C1-C27 backbone of the cyclic aplyronine core and suitably adjusted endgame steps to enable a one-step oxidative unmasking of the macrolactonisation sites. The first-generation intermediate 159 was accessed via site-specific Yamaguchi esterification and orthogonal deprotection of the C27 allyl carbonate. Discussion in Chapter 5 includes the appendage of the C28-C34 side chain 118, prepared by the known sequence, and suggestions for the future direction of the second-generation route with the outlook of linker appendage for the purposes of antibody-drug conjugate development.

APA, Harvard, Vancouver, ISO, and other styles

5

Gehrke, Nicole [Verfasser], and Helmut [Akademischer Betreuer] Cölfen. "Retrosynthese von Perlmutt / Nicole Gehrke ; Betreuer: Helmut Cölfen." Potsdam : Universität Potsdam, 2006. http://d-nb.info/1218369582/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Py, Sandrine. "Synthese de taxoides : approches via des reactions de retrosynthese a partir de la 10-desacetyl baccatine iii." Paris 11, 1995. http://www.theses.fr/1995PA112026.

Full text

Abstract:

La 10-desacetyl baccatine iii a ete transformee selectivement dans le but de preparer trois types de derives seco-taxoides resultant du clivage des liaisons c9-c10, c1-c2 et c11-c12. La strategie retrosynthetique adoptee a permis d'obtenir en un nombre restreint d'etapes des precurseurs de taxoides hautement fonctionnalises. Ceux-ci sont destines a evaluer la faisabilite de la construction du squelette des taxoides par couplage pinacolique. L'elaboration du squelette taxane par couplages pinacoliques induits par des dihalogenures de samarium a ete evaluee. Celle-ci semble compromise par des reactions secondaires liees a des reactions de proximite entre diverses fonctions des seco-taxoides prepares. Au cours du travail de synthese de ces derives, de nouveaux aspects de la reactivite de la 10-desacetyl baccatine iii ont ete mis en evidence. Un nouveau type de rearrangement du squelette taxane, conduisant a un cycle a 10 chainons, a ete decrit. D'autre part, des modifications fonctionnelles de cette molecule complexe ont permis d'affiner les relations structure-activite de cette famille de composes. En particulier, la reduction du carbonyle en position 9 des taxoides a ete effectuee pour la premiere fois. Une methode efficace de desoxygenation en position 10 de taxoides a egalement ete mise au point et a donne acces a des taxoides d'activite antitumorale superieure a celle du taxol et du taxotere

APA, Harvard, Vancouver, ISO, and other styles

Books on the topic "Retrosynthesis"

1

Šunjić, Vitomir, and Vesna Petrović Peroković. Organic Chemistry from Retrosynthesis to Asymmetric Synthesis. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Warren, Stuart. Organische Retrosynthese. Wiesbaden: Vieweg+Teubner Verlag, 1997. http://dx.doi.org/10.1007/978-3-322-91222-0.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

A, Snyder S., ed. Classics in total synthesis II: More targets, strategies, methods. Weinheim: Wiley-VCH, 2003.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

4

Classics in total synthesis II: More targets, strategies, methods. Weinheim: Wiley-VCH, 2003.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

5

Nicolaou, K. C. Classics in total synthesis: Targets, strategies, methods. Weinheim: VCH, 1996.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

6

Hybrid Retrosynthesis. Elsevier, 2015. http://dx.doi.org/10.1016/c2010-0-65817-2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Turner, Nicholas J., and Luke Humphreys. Biocatalysis in Organic Synthesis: The Retrosynthesis Approach. Royal Society of Chemistry, The, 2018.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

8

Hybrid Retrosynthesis: A Beginner's Guide to Synthesis. Elsevier Science & Technology Books, 2015.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

9

Šunjić, Vitomir, and Vesna Petrović Peroković. Organic Chemistry from Retrosynthesis to Asymmetric Synthesis. Springer, 2016.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

10

Šunjić, Vitomir, and Vesna Petrović Peroković. Organic Chemistry from Retrosynthesis to Asymmetric Synthesis. Springer, 2018.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

More sources

Book chapters on the topic "Retrosynthesis"

1

Mol, Milsee, Vineetha Mandlik, and Shailza Singh. "Microbial Chassis Assisting Retrosynthesis." In Systems Biology Application in Synthetic Biology, 1–10. New Delhi: Springer India, 2016. http://dx.doi.org/10.1007/978-81-322-2809-7_1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Karpov, Pavel, Guillaume Godin, and Igor V. Tetko. "A Transformer Model for Retrosynthesis." In Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions, 817–30. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-30493-5_78.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Finnigan, William, Sabine L. Flitsch, Lorna J. Hepworth, and Nicholas J. Turner. "Enzyme Cascade Design: Retrosynthesis Approach." In Enzyme Cascade Design and Modelling, 7–30. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-65718-5_2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Šunjić, Vitomir, and Vesna Petrović Peroković. "Retrosynthetic Consideration of Heterocyclic Structures." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 155–71. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Mollinga, Joris, and Valeriu Codreanu. "Scaling Out Transformer Models for Retrosynthesis on Supercomputers." In Lecture Notes in Networks and Systems, 102–17. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-80119-9_4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Šunjić, Vitomir, and Vesna Petrović Peroković. "Disconnection, Synthons, Introductory Example." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 1–20. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Šunjić, Vitomir, and Vesna Petrović Peroković. "Retrosynthetic Analysis of the Compounds with One Functional Group." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 21–50. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Šunjić, Vitomir, and Vesna Petrović Peroković. "Stereoisomers and Stereoselective Reactions—“Departure into Third Dimension”." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 51–66. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Šunjić, Vitomir, and Vesna Petrović Peroković. "Disconnection with Participation of Two Functional Groups." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 67–102. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Šunjić, Vitomir, and Vesna Petrović Peroković. "Illogical Disconnections with Participation of Two Groups." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis, 103–41. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Retrosynthesis"

1

Lee, Hankook, Sungsoo Ahn, Seung-Woo Seo, You Young Song, Eunho Yang, Sung Ju Hwang, and Jinwoo Shin. "RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning." In Thirtieth International Joint Conference on Artificial Intelligence {IJCAI-21}. California: International Joint Conferences on Artificial Intelligence Organization, 2021. http://dx.doi.org/10.24963/ijcai.2021/368.

Full text

Abstract:

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to consider availability (e.g., stability or purchasability) of the reactants or generalize to unseen reaction templates (i.e., chemical reaction rules). In this paper, we propose a new approach that mitigates the issues by reformulating retrosynthesis into a selection problem of reactants from a candidate set of commercially available molecules. To this end, we design an efficient reactant selection framework, named RetCL (retrosynthesis via contrastive learning), for enumerating all of the candidate molecules based on selection scores computed by graph neural networks. For learning the score functions, we also propose a novel contrastive training scheme with hard negative mining. Extensive experiments demonstrate the benefits of the proposed selection-based approach. For example, when all 671k reactants in the USPTO database are given as candidates, our RetCL achieves top-1 exact match accuracy of 71.3% for the USPTO-50k benchmark, while a recent transformer-based approach achieves 59.6%. We also demonstrate that RetCL generalizes well to unseen templates in various settings in contrast to template-based approaches.

APA, Harvard, Vancouver, ISO, and other styles

2

Rubiyanto, Dwiarso, Nurcahyo Iman Prakoso, and Dhina Fitriastuti. "Implementation of student-centered learning (SCL) with retrosynthesis module-assisted on synthetic organic chemistry course." In PROCEEDINGS OF THE 3RD INTERNATIONAL SEMINAR ON METALLURGY AND MATERIALS (ISMM2019): Exploring New Innovation in Metallurgy and Materials. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0002684.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Fortunato, Michael E., Connor W. Coley, Brian C. Barnes, and Klavs F. Jensen. "Machine learned prediction of reaction template applicability for data-driven retrosynthetic predictions of energetic materials." In SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. AIP Publishing, 2020. http://dx.doi.org/10.1063/12.0000850.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Luce, H. H., and R. Govind. "Neural network applications in synthetic organic chemistry. I. A hybrid system which performs retrosynthetic analysis." In 1990 IJCNN International Joint Conference on Neural Networks. IEEE, 1990. http://dx.doi.org/10.1109/ijcnn.1990.137592.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!