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RESEARCH PAPER · Drug Discovery Today Technologies · 2019

AI-assisted synthesis prediction

Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Jannik Bjerrum, Samuel Genheden, Tomas Bastys, Christos C. Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist

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AI-assisted synthesis predictionOriginalEditorial for the Special Section "Artificial Intelligence in Drug Discovery"0The Role of Machine Learning in the Understanding and Design of Materials433Clustering of Synthetic Routes Using Tree Edit Distance0Fragment-based drug discovery: opportunities for organic synthesis72Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design2Predicting enzymatic reactions with a molecular transformer84Artificial intelligence and machine learning in glass science and technology: 21 challenges for the 21 st century55Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias112Automation and computer-assisted planning for chemical synthesis189Combining generative artificial intelligence and on-chip synthesis for de novo drug design187A comprehensive review on the application of artificial intelligence in drug discovery.9IP Analytics and Machine Learning Applied to Create Process Visualization Graphs for Chemical Utility Patents4Quantum computing enhanced machine learning for physico-chemical applications2Has Artificial Intelligence Impacted Drug Discovery?24Storing energy with molecular photoisomers253IN SILICO DOCKING STUDIES OF PHYTOSTEROL COMPOUNDS SELECTED FROM Ficus religiosa AS POTENTIAL CHEMOPREVENTIVE AGENT11PaRoutes: towards a framework for benchmarking retrosynthesis route predictions57Quantum machine learning for chemistry and physics151Fast prediction of distances between synthetic routes with deep learning16Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions15An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine‐Learning Prediction of Chemical Reaction and Molecular Properties35Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction26Merging enzymatic and synthetic chemistry with computational synthesis planning81Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center32Machine Learning in Drug Design6Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis94AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models30Reaction Impurity Prediction using a Data Mining Approach**9Computer‐assisted synthetic planning considering reaction kinetics based on transition state automated generation method12Transform Descriptors for template free reaction classification1Computer‐Assisted Synthesis Planning2Fingerprint applicable for machine learning tested on LCST behavior of polymers8Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis11An artificial intelligence course for chemical engineers12De novo generated combinatorial library design4Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning17Chemistry in a graph: modern insights into commercial organic synthesis planning2AlphaFold for a medicinal chemist: tool or toy?3A reagent-driven visual method for analyzing chemical reaction data0AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application56De novo drug design through gradient-based regularized search in information-theoretically controlled latent space6Curating Reagents in Chemical Reaction Data with an Interactive Reagent Space Map1Milestones in chemoinformatics: global view of the field13REVOLUTIONIZING CHEMISTRY WITH ARTIFICIAL INTELLIGENCE: ADVANCEMENTS IN RESEARCH AND APPLICATIONS0Low energy electron induced fragmentation of hot asparagine and aspartic acid molecules0Rabbit monoclonal antibodies: Synergistic innovation and breakthrough based on B-cell development mechanism and single B-cell technology3A generative framework for enhancing drug target interaction prediction in drug discovery13Artificial intelligence in chemical reaction engineering0Convergence of machine learning and artificial intelligence in pharmacological implications0Artificial intelligence-assisted biomaterials synthesis1Artificial intelligence in polymer chemistry: opportunities and challenges1A comprehensive review of chemoinformatics: From molecular representation to data-driven design1Artificial Intelligence in Organic Synthesis0

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  1. Editorial for the Special Section "Artificial Intelligence in Drug Discovery"

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  2. The Role of Machine Learning in the Understanding and Design of Materials

    Journal of the American Chemical Society · 2020-11-10

    Seyed Mohamad Moosavi, Kevin Maik Jablonka, Berend Smit

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  3. Clustering of Synthetic Routes Using Tree Edit Distance

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  4. Fragment-based drug discovery: opportunities for organic synthesis

    RSC Medicinal Chemistry · 2020-12-24

    Jeffrey D. St. Denis, Richard J. Hall, Christopher W. Murray, Tom D. Heightman, David C. Rees

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  5. Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

    ChemRxiv · 2020-12-30

    Francesca Grisoni, Berend J. H. Huisman, Alexander L. Button, Michaël Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider

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  6. Predicting enzymatic reactions with a molecular transformer

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  7. Artificial intelligence and machine learning in glass science and technology: 21 challenges for the 21 st century

    International Journal of Applied Glass Science · 2021-01-26

    Ravinder, Vineeth Venugopal, Suresh Bishnoi, Sourabh Singh, Mohd Faiz Mohammad Zaki, Hargun Singh Grover, Mathieu Bauchy, Manish Agarwal, N. M. Anoop Krishnan

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  8. Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

    Nature Communications · 2021-03-16

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  9. Automation and computer-assisted planning for chemical synthesis

    Nature Reviews Methods Primers · 2021-03-18

    Yuning Shen, Julia E. Borowski, Melissa A. Hardy, Richmond Sarpong, Abigail G. Doyle, Tim Cernak

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  10. Combining generative artificial intelligence and on-chip synthesis for de novo drug design

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  11. A comprehensive review on the application of artificial intelligence in drug discovery.

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  12. IP Analytics and Machine Learning Applied to Create Process Visualization Graphs for Chemical Utility Patents

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  13. Quantum computing enhanced machine learning for physico-chemical applications

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    Manas Sajjan, Junxu Li, Raja Selvarajan, Shree Hari Sureshbabu, Sumit Suresh Kale, Rishabh Gupta, Sabre Kais

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  14. Has Artificial Intelligence Impacted Drug Discovery?

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  15. Storing energy with molecular photoisomers

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    Zhihang Wang, Paul Erhart, Tao Li, Zhaoyang Zhang, Diego Sampedro, Zhiyu Hu, Hermann A. Wegner, Olaf Brummel, Jörg Libuda, Mogens Brøndsted Nielsen, Kasper Moth‐Poulsen

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  16. IN SILICO DOCKING STUDIES OF PHYTOSTEROL COMPOUNDS SELECTED FROM Ficus religiosa AS POTENTIAL CHEMOPREVENTIVE AGENT

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    H.D. Syahputra, Masfria Masfria, Hasibuan P.A.Z, Iksen Iksen

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  17. PaRoutes: towards a framework for benchmarking retrosynthesis route predictions

    Digital Discovery · 2022-01-01

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  18. Quantum machine learning for chemistry and physics

    Chemical Society Reviews · 2022-01-01

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  19. Fast prediction of distances between synthetic routes with deep learning

    Machine Learning Science and Technology · 2022-01-12

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  20. Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions

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    Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

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  21. An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine‐Learning Prediction of Chemical Reaction and Molecular Properties

    ChemPhysChem · 2022-04-27

    Qi Yang, Yidi Liu, Junjie Cheng, Yao Li, Siyuan Liu, Yingdong Duan, Long Zhang, Sanzhong Luo

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  22. Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction

    Molecular Informatics · 2022-06-22

    Simon Johansson, Hampus Gummesson Svensson, Esben Jannik Bjerrum, Alexander Schliep, Morteza Haghir Chehreghani, Christian Tyrchan, Ola Engkvist

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  23. Merging enzymatic and synthetic chemistry with computational synthesis planning

    Nature Communications · 2022-12-14

    Itai Levin, Mengjie Liu, Christopher A. Voigt, Connor W. Coley

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  24. Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

    Research · 2023-01-01

    Xiaorui Wang, Chang‐Yu Hsieh, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou, Xiaojun Yao

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  25. Machine Learning in Drug Design

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  26. Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis

    Nano Today · 2023-03-10

    Jing Lin, Zhimeng Liu, Yujie Guo, Shulin Wang, Tao Zhang, Xiangdong Xue, Rushuo Li, Shihao Feng, Linmeng Wang, Jiangtao Liu, Hongyi Gao, Ge Wang, Yanjing Su

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  27. AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models

    Journal of Chemical Information and Modeling · 2023-03-24

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  28. Reaction Impurity Prediction using a Data Mining Approach**

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  29. Computer‐assisted synthetic planning considering reaction kinetics based on transition state automated generation method

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  31. Computer‐Assisted Synthesis Planning

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  32. Fingerprint applicable for machine learning tested on LCST behavior of polymers

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  39. A reagent-driven visual method for analyzing chemical reaction data

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  41. De novo drug design through gradient-based regularized search in information-theoretically controlled latent space

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  42. Curating Reagents in Chemical Reaction Data with an Interactive Reagent Space Map

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