Academic literature on the topic 'Retrosynthetic analysis'

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Journal articles on the topic "Retrosynthetic analysis"

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Zhang, Luyi. "The Overview of Retrosynthetic Analysis: Guidelines and Approaches." Applied and Computational Engineering 136, no. 1 (2025): 128–35. https://doi.org/10.54254/2755-2721/2025.21323.

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Retrosynthetic analysis has, in recent years, become increasingly important, especially in designing total synthetic routes. Since retrosynthetic analysis was proposed, there are many substances whose synthetic routes have been deduced or further optimized, which greatly facilitated organic synthesis. Therefore, in order to further the study of organic synthesis, this paper will commence from the background of retrosynthetic analysis and relevant specific concepts to help novices have a preliminary understanding of retrosynthesis. Furthermore, this paper also illustrates some useful approaches
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Hu, Bohan, Zitong Bao, Rixing Jiang, and Yuhan Zhang. "Introduction to organic synthetic method retrosynthetic analysis." Applied and Computational Engineering 7, no. 1 (2023): 546–61. http://dx.doi.org/10.54254/2755-2721/7/20230482.

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Retrosynthesis is a method that uses the target molecule, which is a product, to predict the reactant, which is useful in organic synthesis and also a reverse way of synthesis. This paper introduces retrosynthetic analysis of organic compounds and helps new learners to have a brief understanding of what retrosynthetic analysis is, the disconnection methods, guidelines and real world applications of retrosynthesis based on an easy and basic explanation. Understanding retrosynthesis is helpful in industrial uses and manufacturing, as it can figure out the most efficient strategy by comparing dif
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Shi, Yichen. "Basics of Retrosynthesis Analysis." Applied and Computational Engineering 136, no. 1 (2025): 161–67. https://doi.org/10.54254/2755-2721/2025.21322.

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Retrosynthesis is a crucial strategy in organic chemistry, allowing chemists to deconstruct complex molecules into simpler starting materials by working backward from a target structure. This paper introduces fundamental concepts of retrosynthesis, including various bond-breaking techniques such as heterolysis and homolysis, and the use of synthetic equivalents. By examining single-functional and two-functional-group disconnections, we explore methods for identifying efficient synthesis pathways. Additional retrosynthetic strategies, like functional group interconversion and electrocyclic disc
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Badami, Bharati V. "Retrosynthetic Analysis." Resonance 24, no. 10 (2019): 1071–86. http://dx.doi.org/10.1007/s12045-019-0877-2.

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Jagannath Jijaba Kadam, Et al. "Quantum Machine Learning Technique for Automatic Retrosynthetic Reaction Pathway Search Method." International Journal on Recent and Innovation Trends in Computing and Communication 11, no. 9 (2023): 2111–22. http://dx.doi.org/10.17762/ijritcc.v11i9.9213.

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Retrosynthetic analysis often involves evaluating many potential candidate reaction pathways and molecules at multiple stages of the reaction, resulting in complex retrosynthesis trees that need to be searched and parsed efficiently. Computational approaches could significantly aid the chemist in solving different aspects of the retrosynthesis problem, such as the graph-theoretic search methodologies for efficient tree traversal to identify feasible reaction pathways, dictionary-based methods to evaluate a large search space of precursors, and chemistry-driven heuristics to eliminate practical
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Ferguson*, David Joshua. "AI-Driven Retrosynthesis Framework for Drug Discovery: The Use of LLMs." Journal of Biomedical Research & Environmental Sciences 6, no. 5 (2024): 556–62. https://doi.org/10.37871/jbres2110.

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The process of retrosynthetic analysis, introduced by Corey, systematically deconstructs complex molecules into simpler precursors, providing a logical pathway for chemical synthesis. Here, we propose an innovative AI-driven retrosynthesis framework for drug discovery leveraging Large Language Models (LLMs) and advanced computational tools. This "retro drug discovery" platform integrates AlphaFold2-generated protein structures, MolGPT-driven scaffold generation, and a tailored ChatGPT model orchestrating Structure-Activity Relationship (SAR) analyses, virtual screening, and iterative optimizat
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Chen, Shangyou, and Zhangsheng Liu. "Introduction to Retrosynthetic Analysis." Applied and Computational Engineering 3, no. 1 (2023): 37–44. http://dx.doi.org/10.54254/2755-2721/3/20230330.

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The purpose of this paper is to act as a fundamental guideline covering the starting retrosynthesis concepts and to incorporate some of the essential skills and knowledge for new starters in designing a retrosynthesis plan. The retrosynthesis approaches such as fine tuning and various group disconnections are presented before showing a full and detailed retrosynthesis analysis example.
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Badami, Bharati V. "Erratum to: Retrosynthetic Analysis." Resonance 24, no. 12 (2019): 1523. http://dx.doi.org/10.1007/s12045-019-0913-2.

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Wang, Haoyu, and Guanghao Wei. "Introduction to Retrosynthesis: Strategies and Approaches." E3S Web of Conferences 385 (2023): 04008. http://dx.doi.org/10.1051/e3sconf/202338504008.

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Chemical synthesis is a powerful tool for human being as it provides many useful products, especially those that do not exist or only exist in a small quantity in nature. Since it is often hard to design and visualize the reactions of organic synthesis, retrosynthesis is often used to achieve a desired product. This review is an introduction of the concepts of retrosynthetic analysis and how it can be established, including the basic steps and strategies. It also discuss the guiding principles of retrosynthesis (simplification, complexity, yield) along with some possible problems and coping st
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Law, James, Zsolt Zsoldos, Aniko Simon, et al. "Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation." Journal of Chemical Information and Modeling 49, no. 3 (2009): 593–602. http://dx.doi.org/10.1021/ci800228y.

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Dissertations / Theses on the topic "Retrosynthetic analysis"

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Boersch, Mark. "An Investigation Toward the Synthesis of Quinolinone Analogues as 1,4-Dihydroxy-2-Napthoate Prenyltransferase (MenA) Inhibitors." Thesis, Griffith University, 2018. http://hdl.handle.net/10072/381506.

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Bacterial drug resistance is a major concern to the World Health Organisation and the future of human health. Increasing resistance is consistently being observed to all commonly used antibiotic agents, and more recently to the last-line antibiotic agents used when all other drugs fail. This is of major concern in all bacterial species, but it is of special concern in deadly and infectious bacteria such as Mycobacterium tuberculosis. This projected aimed at synthesising chemical agents which would act as probes investigating their antibiotic activity via a new mechanism of action previously un
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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.

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Almeida, Joaquim Diogo Luzirão de. "Analysis of bio synthetical pathways of Nootkatone generated via retrosynthetic biochemical algorithms." Master's thesis, 2021. https://hdl.handle.net/10216/137338.

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Books on the topic "Retrosynthetic analysis"

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Piva, Olivier. Retrosynthetic Analysis and Synthesis of Natural Products 1: Synthetic Methods and Applications. Wiley & Sons, Incorporated, John, 2019.

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Piva, Olivier. Retrosynthetic Analysis and Synthesis of Natural Products 1: Synthetic Methods and Applications. Wiley & Sons, Incorporated, John, 2019.

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Piva, Olivier. Retrosynthetic Analysis and Synthesis of Natural Products 1: Synthetic Methods and Applications. Wiley & Sons, Incorporated, John, 2019.

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Piva, Olivier. Retrosynthetic Analysis and Synthesis of Natural Products 1: Synthetic Methods and Applications. Wiley & Sons, Incorporated, John, 2019.

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Book chapters on the topic "Retrosynthetic analysis"

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Šunjić, Vitomir, and Vesna Petrović Peroković. "Rearrangements—Synthetic Reactions “Not Liable” to Retrosynthetic Analysis." In Organic Chemistry from Retrosynthesis to Asymmetric Synthesis. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29926-6_8.

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

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Funatsu, Kimito. "A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases." In Lecture Notes in Computer Science. Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11552413_25.

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Iqbal, Muhammad Nasir, and Mahmoud Kandeel. "Role of Artificial Intelligence in Retrosynthesis Analysis of Natural Products for Drug Design." In Computational Biology in Drug Discovery and Repurposing. Apple Academic Press, 2024. http://dx.doi.org/10.1201/9781003455424-13.

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Clayden, Jonathan, Nick Greeves, and Stuart Warren. "Retrosynthetic analysis." In Organic Chemistry. Oxford University Press, 2012. http://dx.doi.org/10.1093/hesc/9780199270293.003.0028.

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This chapter examines retrosynthetic analysis. The best synthetic route to a molecule cannot be predicted with certainty. Retrosynthetic analysis allows us to suggest several different strategies for any given target molecule, and thorough literature searching plus experimentation in the laboratory will allow us to whittle the possibilities down to the most likely to succeed. Thinking like this underpins the design of syntheses of molecules, from the relatively simple molecules forming the next generation of drugs or agrochemicals to the most complex molecules known. Retrosynthetic thinking al
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"Triangulation Retrosynthetic Analysis." In Cyclopropanes in Organic Synthesis. John Wiley & Sons, Inc, 2015. http://dx.doi.org/10.1002/9781118978429.ch4.

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Willis, Christine L., and Martin Wills. "Retrosynthetic analysis I: The basic concepts." In Organic Synthesis. Oxford University Press, 2022. http://dx.doi.org/10.1093/hesc/9780198557913.003.0002.

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This chapter discusses the basic concepts of retrosynthetic analysis. When presented with a specific target molecule, a synthetic route must be designed which enables a pure sample of the desired product to be obtained using a convenient and efficient procedure. Chemists have developed a logical approach for the design of routes for the preparation of organic compounds which involves working the synthesis backwards by making strategic carbon–carbon bond cleavages at points where, in the forward reaction, bond forming reactions may be achieved. This is known as either the disconnection approach
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Mandal, Samir Kumar, and Rebeca Ghanta. "Drugs and Pharmaceuticals: Retrosynthetic Analysis." In Pharmaceutical Chemistry and Production: An Introductory Textbook. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/9781681088891122010006.

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Chen, Sihan. "Retrosynthetic Analysis of the Synthetic Pathway for Antineocyclocitrinol A." In Studies in Health Technology and Informatics. IOS Press, 2023. http://dx.doi.org/10.3233/shti230908.

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With the discovery and exploration of deep-sea fungal metabolites, researchers have found that these abundant metabolites have a wide range of therapeutic effects on human diseases. Mutagenesis, purification and structural analysis of diverse deep-sea fungal metabolites have led to a new molecule named Antineocyclocitrinol A. This molecule is difficult to synthesize because it contains a complex structure such as the unusual bicyclo [4.4.1] A/B ring system with a bridgehead double bond. This paper explains an analytical strategy for retrosynthesis concretely and provides a theoretically feasib
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Willis, Christine L., and Martin Wills. "Retrosynthetic analysis III: Strategy and planning." In Organic Synthesis. Oxford University Press, 2022. http://dx.doi.org/10.1093/hesc/9780198557913.003.0004.

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This chapter offers some guidelines on devising synthetic routes to reasonably complex molecules. First, it is important to examine a number of possible retrosynthetic approaches to the target molecule before choosing an approach for which reagents are readily available and inexpensive and reactions which give a high yield of a single product at each stage. Second, one should try to divide the molecule into approximately equal halves; this will lead to a synthesis which is convergent. The third guideline is to aim for greatest simplification, giving straight chain fragments which are more like
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Conference papers on the topic "Retrosynthetic analysis"

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Li, Luyu, Jiawei Yu, and Yang Zhao. "Introduction to retrosynthetic analysis: basic concepts, simplification methods, and application." In 2nd International Conference on Materials Chemistry and Environmental Engineering (CONF-MCEE 2022), edited by Shuai Chen. SPIE, 2022. http://dx.doi.org/10.1117/12.2646165.

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Wen, Tangxuan, and Qikai Feng. "Application of retrosynthetic analysis in the synthesis of natural medicine molecules." In Third International Conference on Biological Engineering and Medical Science (ICBioMed2023), edited by Alan Wang. SPIE, 2024. http://dx.doi.org/10.1117/12.3021663.

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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.

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