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Journal articles on the topic 'Retrosynthetic analysis'

Author: Grafiati

Published: 18 June 2021

Last updated: 25 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Tang, Surui, and Sean N. Guo. "The review of fundamental retrosynthetic analysis and simple practical to hydroxychloroquine." Theoretical and Natural Science 3, no. 1 (2023): 159–67. http://dx.doi.org/10.54254/2753-8818/3/20220219.

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In this paper, we discussed the basic mechanism of retrosynthetic analysis. We start with the idea of disconnection, which is a hypothesis to break the target molecule into some relatively simpler and more common molecules. Then we break bonds to verify our hypothesis made during disconnect. Based on the number and location of the functional groups, we can apply different methods for retrosynthetic analysis. We also apply our research of retrosynthetic analysis on the synthesis of hydroxychloroquine. In the second part of our paper, we discussed which method is more efficient to synthesize hyd

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12

VanVeller, Brett. "A Decision Tree for Retrosynthetic Analysis." Journal of Chemical Education 98, no. 8 (2021): 2726–29. http://dx.doi.org/10.1021/acs.jchemed.1c00447.

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13

Nicolaou, Christos A., Ian A. Watson, Mark LeMasters, Thierry Masquelin, and Jibo Wang. "Context Aware Data-Driven Retrosynthetic Analysis." Journal of Chemical Information and Modeling 60, no. 6 (2020): 2728–38. http://dx.doi.org/10.1021/acs.jcim.9b01141.

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14

Lin, Yingfu, Rui Zhang, Di Wang, and Tim Cernak. "Computer-aided key step generation in alkaloid total synthesis." Science 379, no. 6631 (2023): 453–57. http://dx.doi.org/10.1126/science.ade8459.

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Efficient chemical synthesis is critical to satisfying future demands for medicines, materials, and agrochemicals. Retrosynthetic analysis of modestly complex molecules has been automated over the course of decades, but the combinatorial explosion of route possibilities has challenged computer hardware and software until only recently. Here, we explore a computational strategy that merges computer-aided synthesis planning with molecular graph editing to minimize the number of synthetic steps required to produce alkaloids. Our study culminated in an enantioselective three-step synthesis of (–)-

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15

Shampo, Marc A., Robert A. Kyle, and David P. Steensma. "Elias James Corey—Nobel Prize for Retrosynthetic Analysis." Mayo Clinic Proceedings 88, no. 1 (2013): e7. http://dx.doi.org/10.1016/j.mayocp.2012.01.024.

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16

Taber, Douglass F., and Jonathan L. Schuchardt. "Symmetry in retrosynthetic analysis:(±)-pentalenolactone e methyl ester." Tetrahedron 43, no. 23 (1987): 5677–84. http://dx.doi.org/10.1016/s0040-4020(01)87746-2.

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17

Bai, Renren, Chengyun Zhang, Ling Wang, Chuansheng Yao, Jiamin Ge, and Hongliang Duan. "Transfer Learning: Making Retrosynthetic Predictions Based on a Small Chemical Reaction Dataset Scale to a New Level." Molecules 25, no. 10 (2020): 2357. http://dx.doi.org/10.3390/molecules25102357.

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Effective computational prediction of complex or novel molecule syntheses can greatly help organic and medicinal chemistry. Retrosynthetic analysis is a method employed by chemists to predict synthetic routes to target compounds. The target compounds are incrementally converted into simpler compounds until the starting compounds are commercially available. However, predictions based on small chemical datasets often result in low accuracy due to an insufficient number of samples. To address this limitation, we introduced transfer learning to retrosynthetic analysis. Transfer learning is a machi

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18

Hepler-Smith, Evan. "“A Way of Thinking Backwards”." Historical Studies in the Natural Sciences 48, no. 3 (2018): 300–337. http://dx.doi.org/10.1525/hsns.2018.48.3.300.

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This article addresses the history of how chemists designed syntheses of complex molecules during the mid-to-late twentieth century, and of the relationship between devising, describing, teaching, and computerizing methods of scientific thinking in this domain. It details the development of retrosynthetic analysis, a key method that chemists use to plan organic chemical syntheses, and LHASA (Logic and Heuristics Applied to Synthetic Analysis), a computer program intended to aid chemists in this task. The chemist E. J. Corey developed this method and computer program side-by-side, from the earl

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19

Bruffaerts, J., D. Pierrot, and I. Marek. "Zirconocene-assisted remote cleavage of C–C and C–O bonds: application to acyclic stereodefined metalated hydrocarbons." Organic & Biomolecular Chemistry 14, no. 44 (2016): 10325–30. http://dx.doi.org/10.1039/c6ob01910b.

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20

Avramova, Svetlana, Nikolay Kochev, and Plamen Angelov. "RetroTransformDB: A Dataset of Generic Transforms for Retrosynthetic Analysis." Data 3, no. 2 (2018): 14. http://dx.doi.org/10.3390/data3020014.

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21

Wilson, Rebecca M., and Samuel J. Danishefsky. "Pattern Recognition in Retrosynthetic Analysis: Snapshots in Total Synthesis." Journal of Organic Chemistry 72, no. 12 (2007): 4293–305. http://dx.doi.org/10.1021/jo070871s.

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22

Wang, Zheng, Xinyu Tan, Xue Yang, et al. "Retrosynthetic analysis via deep learning to improve pilomatricoma diagnoses." Computers in Biology and Medicine 182 (November 2024): 109152. http://dx.doi.org/10.1016/j.compbiomed.2024.109152.

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23

Robbins, John W. "The Retrosynthetic Analysis and Synthetic Scheme of (+) - Amphidinolide K." International Journal of Scientific and Research Publications 14, no. 7 (2024): 203–6. https://doi.org/10.29322/ijsrp.14.07.2024.p15125.

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24

Xu, Jiangcheng, Jun Dong, Kui Du, Wenwen Liu, Jiehai Peng, and Wenbo Yu. "RadicalRetro: A Deep Learning-Based Retrosynthesis Model for Radical Reactions." Processes 13, no. 6 (2025): 1792. https://doi.org/10.3390/pr13061792.

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With the rapid development of radical initiation technologies such as photocatalysis and electrocatalysis, radical reactions have become an increasingly attractive approach for constructing target molecules. However, designing efficient synthetic routes using radical reactions remains a significant challenge due to the inherent complexity and instability of radical intermediates. While computer-aided synthesis planning (CASP) has advanced retrosynthetic analysis for polar reactions, radical reactions have been largely overlooked in AI-driven approaches. In this study, we introduce RadicalRetro

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25

Bratulescu, George. "Green P(AAm-co-DADMAC) Copolymeric Material as Catalyst for Synthesis of Potential Phytohormones of Phenylazophenoxy-acetic Acids by Phase Transfer." Materiale Plastice 59, no. 1 (2022): 70–77. http://dx.doi.org/10.37358/mp.22.1.5560.

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Several phenylazophenoxyacetic acid derivatives were obtained starting from azophenols and ethyl chloroacetate by an environmentally friendly approach. The synthesis reaction was carried out in heterogeneous medium using P(AAm-co-DADMAC) copolymer. Good results have been obtained thanks to phase transfer catalysis. Retrosynthetic and structural analysis were performed.

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26

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

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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 analy

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27

Kadam, Mayur, Nitin L. Jadhao, and Jayant M. Gajbhiye. "Synthesis of pyrazole and 1,3,4-oxadiazole derivatives of pharmaceutical potential." Prospects in Pharmaceutical Sciences 22, no. 3 (2024): 127–35. http://dx.doi.org/10.56782/pps.235.

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Heterocyclic compounds are important molecules that serve as scaffolds or linkers for the core structure of numerous drug substances. In particular, pyrazole and 1,3,4-oxadiazole are compounds of great interest due to their comprehensive biological activities and interesting structural features. Here, we described an efficient and economical synthetic route leading to N-phenyl substituted pyrazole and 1,3,4-oxadiazole derivatives. Retrosynthetic disconnective analysis showed that the N-phenyl substituted pyrazole can be obtained from chalcone, accessible from the respective aldehyde, and aceto

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28

Deslongchamps, Pierre, André Bélanger, Daniel J. F. Berney, et al. "The total synthesis of (+)-ryanodol. Part I. General strategy and search for a convenient diene for the construction of a key tricyclic intermediate." Canadian Journal of Chemistry 68, no. 1 (1990): 115–26. http://dx.doi.org/10.1139/v90-021.

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This paper reports a retrosynthetic analysis that led to the conception of a synthetic strategy for the construction of ryanodol (2). The preparation of a key diene, i.e., spirolactone dienone 47 (19 → 31 → 33 → 48 → 49 → 52 → 47), and its Diels–Alder reaction with methyl vinyl ketone are reported. Keywords: strategy, synthesis, ryanodol, diterpene.

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29

Parsons, Andrew F. "Flipping Introductory Retrosynthetic Analysis: An Exemplar Course To Get the Ball Rolling." Journal of Chemical Education 96, no. 4 (2019): 819–22. http://dx.doi.org/10.1021/acs.jchemed.8b00946.

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30

Flynn, Alison B. "Developing Problem-Solving Skills through Retrosynthetic Analysis and Clickers in Organic Chemistry." Journal of Chemical Education 88, no. 11 (2011): 1496–500. http://dx.doi.org/10.1021/ed200143k.

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31

Bienfait, Bruno. "Applications of High-Resolution Self-Organizing Maps to Retrosynthetic and QSAR Analysis." Journal of Chemical Information and Modeling 34, no. 4 (1994): 890–98. http://dx.doi.org/10.1021/ci00020a024.

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32

Nicolaou, K. C., Brian S. Safina, Mark Zak, et al. "Total Synthesis of Thiostrepton. Retrosynthetic Analysis and Construction of Key Building Blocks." Journal of the American Chemical Society 127, no. 31 (2005): 11159–75. http://dx.doi.org/10.1021/ja0529337.

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33

Johnson, A. Peter, Chris Marshall, and Philip N. Judson. "Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description." Journal of Chemical Information and Modeling 32, no. 5 (1992): 411–17. http://dx.doi.org/10.1021/ci00009a003.

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34

Geneste, Florence, Alec Moradpour, Georges Dive, Daniel Peeters, Jacques Malthête, and Jean-François Sadoc. "Retrosynthetic Analysis of Fullerene C60: Structure, Stereochemistry, and Calculated Stability of C30Fragments." Journal of Organic Chemistry 67, no. 2 (2002): 605–7. http://dx.doi.org/10.1021/jo016197a.

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35

Seeman, Jeffrey I. "On the Relationship between Classical Structure Determination and Retrosynthetic Analysis/Total Synthesis†." Israel Journal of Chemistry 58, no. 1-2 (2017): 28–44. http://dx.doi.org/10.1002/ijch.201700079.

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36

Zhang, Xueya, Guoxin Kang, Boyang Xiao, and Jianfeng Zhan. "Tensor databases empower AI for science: A case study on retrosynthetic analysis." BenchCouncil Transactions on Benchmarks, Standards and Evaluations 5, no. 1 (2025): 100216. https://doi.org/10.1016/j.tbench.2025.100216.

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37

Rushton, Gregory T., Andrew Dewar, Herman E. Ray, Brett A. Criswell, and Lisa Shah. "Setting a Standard for Chemistry Education in the Next Generation: A Retrosynthetic Analysis." ACS Central Science 2, no. 11 (2016): 825–33. http://dx.doi.org/10.1021/acscentsci.6b00216.

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38

Wang, Pengfei, Siyu Wu, Cheng Tian, et al. "Retrosynthetic Analysis-Guided Breaking Tile Symmetry for the Assembly of Complex DNA Nanostructures." Journal of the American Chemical Society 138, no. 41 (2016): 13579–85. http://dx.doi.org/10.1021/jacs.6b06074.

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39

Syahmani, Leny, and Rilia Iriani. "Computer support collaborative learning-retrosynthetic analysis model to improve students’ problem solving ability." Journal of Physics: Conference Series 1422 (January 2020): 012014. http://dx.doi.org/10.1088/1742-6596/1422/1/012014.

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40

Satoh, Koji, and Kimito Funatsu. "A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases." Journal of Chemical Information and Computer Sciences 39, no. 2 (1999): 316–25. http://dx.doi.org/10.1021/ci980147y.

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41

Nicolaou, K. C., Yiwei Li, Konstantina C. Fylaktakidou, Helen J. Mitchell, Heng-Xu Wei, and Bernd Weyershausen. "Total Synthesis of Apoptolidin: Part 1. Retrosynthetic Analysis and Construction of Building Blocks." Angewandte Chemie International Edition 40, no. 20 (2001): 3849–54. http://dx.doi.org/10.1002/1521-3773(20011015)40:20<3849::aid-anie3849>3.0.co;2-m.

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42

Komisarek, Daniel, Carsten Schauerte, and Klaus Merz. "Controlled Stepwise Synthesis and Characterization of a Ternary Multicomponent Crystal with 2-Methylresorcinol." Chemistry 2, no. 1 (2020): 93–100. http://dx.doi.org/10.3390/chemistry2010009.

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A typical approach of a multicomponent crystal design starts with a retrosynthetic analysis of the target molecule followed by a one-pot reaction of all components. To develop protocols for multicomponent crystal syntheses, controlled stepwise syntheses of a selected crystalline ternary multicomponent system 1 involving 2-methylresorcinol (MRS), tetramethyl-pyrazine (TMP), and 1,2-bis(4-pyridyl)ethane (BPE) are presented. The obtained binary cocrystals 2 (involving MRS and TMP) and 3 (involving MRS and BPE) as well as the final resulting ternary multicomponent system 1 were characterized by X-

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43

Rosales Martínez, Antonio, and Ignacio Rodríguez-García. "Synthesis of Marine (-)-Pelorol and Future Perspectives." Marine Drugs 22, no. 9 (2024): 425. http://dx.doi.org/10.3390/md22090425.

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Meroterpenoid-type marine natural compounds have attracted an increasing amount of attention due to their peculiar chemical structures and their potential for the development of therapeutically important probes. Within this group of substances pelorol stands out; it is a natural compound isolated from marine organisms with a unique structure and an interesting biological profile. In this article, we summarize and highlight the most interesting aspects of the synthetic procedures towards this compound, which have two common key steps. The first is the coupling of a drimanyl derivative with a co

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44

Tiwari, Vishvanath. "De novo design, retrosynthetic analysis and combinatorial synthesis of a hybrid antiviral (VTAR-01) to inhibit the interaction of SARS-CoV2 spike glycoprotein with human angiotensin-converting enzyme 2." Biology Open 9, no. 10 (2020): bio054056. http://dx.doi.org/10.1242/bio.054056.

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ABSTRACTSARS-like coronavirus (SARS-CoV2) has emerged as a global threat to humankind and is rapidly spreading. The infectivity, pathogenesis and infection of this virus are dependent on the interaction of SARS-CoV2 spike protein with human angiotensin converting enzyme 2 (hACE2). Spike protein contains a receptor-binding domain (RBD) that recognizes hACE-2. In the present study, we are reporting a de novo designed novel hybrid antiviral ‘VTAR-01’ molecule that binds at the interface of RBD-hACE2 interaction. A series of antiviral molecules were tested for binding at the interface of RBD-hACE2

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45

Wang, Wenlong, Qilei Liu, Lei Zhang, Yachao Dong, and Jian Du. "RetroSynX: A retrosynthetic analysis framework using hybrid reaction templates and group contribution-based thermodynamic models." Chemical Engineering Science 248 (February 2022): 117208. http://dx.doi.org/10.1016/j.ces.2021.117208.

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46

Luce, Hudson H., and Rakesh Govind. "Neural network applications in synthetic organic chemistry: I. A hybrid system which performs retrosynthetic analysis." Tetrahedron Computer Methodology 3, no. 3-4 (1990): 143–61. http://dx.doi.org/10.1016/0898-5529(90)90049-e.

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47

Sviridov, A. F., D. V. Yashunskii, A. S. Kuz'min, and N. K. Kochetkov. "Synthesis of macrolide antibiotics 21. Retrosynthetic analysis of oleandonolide and macrolactonization of its seco-acid." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 40, no. 9 (1991): 1891–94. http://dx.doi.org/10.1007/bf00960424.

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48

Johnson, A. Peter, and Chris Marshall. "Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity." Journal of Chemical Information and Modeling 32, no. 5 (1992): 426–29. http://dx.doi.org/10.1021/ci00009a005.

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49

Nicolaou, K. C., Yiwei Li, Konstantina C. Fylaktakidou, Helen J. Mitchell, Heng-Xu Wei, and Bernd Weyershausen. "ChemInform Abstract: Total Synthesis of Apoptolidin. Part 1. Retrosynthetic Analysis and Construction of Building Blocks." ChemInform 33, no. 4 (2010): no. http://dx.doi.org/10.1002/chin.200204249.

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50

Satoh, Koji, and Kimito Funatsu. "ChemInform Abstract: A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases." ChemInform 30, no. 28 (2010): no. http://dx.doi.org/10.1002/chin.199928276.

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