Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis

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Items 101–193 of 193

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3. Toxicogenomics Approaches to Address Toxicity and Carcinogenicity in the Liver
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5. A p53 transcriptional signature in primary and metastatic cancers derived using machine learning
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6. The Role of Mass Spectrometry in Protecting Public Health and the Environment from Synthetic Chemicals
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8. Identification of and Mechanistic Insights into SARS-CoV-2 Main Protease Non-Covalent Inhibitors: An In-Silico Study
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9. Prediction of Drug-Induced Nephrotoxicity Using Chemical Information and Transcriptomics Data
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10. Prediction of Micronucleus Assay Outcome Using In Vivo Activity Data and Molecular Structure Features
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11. Computational Approaches for Drug-Induced Liver Injury (DILI) Prediction: State of the Art and Challenges
    Olivier J. M. Béquignon, Gopal V. Pawar, Bob van de Water, M Cronin, Gerard J. P. van Westen · 2019 · Elsevier eBooks
12. Machine Learning Applications in Drug Discovery
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13. ASPECTS OF UTILIZATION AND LIMITATIONS OF ARTIFICIAL INTELLIGENCE IN DRUG SAFETY
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14. AOP-Based Machine Learning for Toxicity Prediction
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15. Integration of machine learning models with microsatellite markers: New avenue in world grapevine germplasm characterization
    Hossein Abbasi Holasou, Bahman Panahi, Ali Shahi-Gharahlar, Yousef Nami · 2024 · Biochemistry and Biophysics Reports
16. Genomic dose response: Successes, challenges, and next steps
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17. An Imbalance Regression Approach to Toxicity Prediction of Chemicals for Potential Use in Environmentally Acceptable Lubricants
    Bassma Al-Jubouri, Indri Desiati, Wahyu Wijanarko, Nuria Espallargas · 2025 · ACS Applied Materials & Interfaces
18. Artificial intelligence approach in identification of differentially expressed genes of methyl glycoside against myocardial infarction
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19. A robust and statistical analyzed predictive model for drug toxicity using machine learning
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20. A decade of toxicological trends: what the papers say
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21. Research on Adaptive Hybrid Energy Consumption Model Based on Data Driven under Variable Working Conditions
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22. Methodology to classify hazardous compounds via deep learning based on convolutional neural networks
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23. Use of clinical chemistry health outcomes and PFAS chain length to predict 28-day rodent oral toxicity
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24. Utility of artificial intelligence to identify antihyperglycemic agents poisoning in the USA: introducing a practical web application using National Poison Data System (NPDS)
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25. Review on Toxicity Effect of Emerging Contaminants on Trans-/Multi-Generational Fish
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26. The Role of Artificial Intelligence in Therapeutic Drug Monitoring and Clinical Toxicity
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27. An artificial intelligence-based model for predicting reproductive toxicity of bisphenol analogues mixtures to the rotifer Brachionus calyciflorus
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28. Machine learning enhances genotoxicity assessment using MultiFlow ® DNA damage assay
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29. Atmospheric Dispersion Prediction for Toxic Gas Clouds by Using Machine Learning Approaches
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30. Computational simulations of microalgae-derived bioactive compounds as a novel inhibitor against B-Raf V600E driven melanoma
    Prasetiya, Fiddy Semba, Destiarani, Wanda, Prihastaningtyas, Irene Retno Cahya, Agung, Mochamad Untung Kurnia, Yusuf, Muhammad · 2023 · Journal of Applied Pharmaceutical Science
31. Gap-Δenergy, a New Metric of the Bond Energy State, Assisting to Predict Molecular Toxicity
    Senpeng Zhang, Dongyu Zhao, Qinghua Cui · 2024 · ACS Omega
32. BFGTP: A BERT-Guided Two-Stage Molecular Representation Learning Framework for Toxicity Prediction
    Kaimiao Hu, Yuan He, Jianguo Wei, Changming Sun, Jie Geng, Leyi Wei, Ran Su · 2025 · IEEE Journal of Biomedical and Health Informatics
33. Role of Artificial Intelligence in the Toxicity Prediction of Drugs
    Manisha Malani, Anirudh Kasturi, Md. Moinul, Shovanlal Gayen, Chittaranjan Hota, Jayabalan Nirmal · 2023 · Springer eBooks
34. Computational toxicology and food safety assessment of Parkia timoriana phytoconstituents using quantitative structure-activity relationship (QSAR) modeling approaches
    Nisekhoto Nisa, Roy Dinata, Chettri Arati, Gumaa Abdelmuala Abdelgani-Baraka, Baishya Bhanushree, Rema Momin Bidanchi, Bose Manikandan, Ahmed-Laskar Saeed, Giri Abinash, Buragohain Pori et al. · 2023 · Indian Journal of Biochemistry and Biophysics
35. Application of artificial intelligence in pharmaceutical development
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36. Data types and resources
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37. The role of computational toxicology in the risk assessment of food products
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38. Predicting toxicity from chemical structure of a drug compound
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39. Advancements in a Zebrafish Model for Toxicity Assessment of Nanomaterials
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40. Constructing Risk Analysis for Changes in China’s Local Government Bond System Based on SSP
    Ping Xie, Chunyan Zhang · 2022 · Mobile Information Systems
41. Behavioral and transcriptomic changes in butenolide treated larvae of the cosmopolitan fouling bryozoan Bugulina (Bugula) neritina
    Jinyou Liang, Yifan Cheng, Xiao-Lin Huang, Ying Xu, Yue Him Wong, Yu Zhang · 2022 · Frontiers in Marine Science
42. Learning Multidimensional Electronegativity of Selected Atom Types in Organic Molecules Using Graph Neural Networks
    Da Bean Han, Gyoung S. Na, Hyunwoo Kim · 2025 · ACS Omega
43. Exploring Artificial Intelligence's Potential to Enhance Conventional Anticancer Drug Development
    Sorin‐Ștefan Bobolea, Miruna Ioana Hinoveanu, Andreea Dimitriu, Miruna‐Andrada Brașoveanu, Cristian‐Nicolae Iliescu, Cristina‐Elena Dinu‐Pîrvu, Mihaela Violeta Ghica, Valentina Anuța, Lăcrămioara Popa, Răzvan Mihai Prisada · 2025 · Drug Development Research
44. Synergistic enhancement of CO 2 capture from coal‐fired power plants by the ionic liquid and deep eutectic solvent
    Y Li, Wei Deng, Xiao Huang, Zong Yang Kong, Dengying Li, Zhigang Lei, Ao Yang · 2026 · AIChE Journal
45. Potential of Orchids Secondary Metabolites as Anti-Cancer and Antimicrobial Based on Prediction of Phytochemical Activity with Online PASS-Software
    Rafida Yasmin, Wulan Usfi Mafiroh, Anggiresti Kinasih, Aulia Noor Ramadhani, Rachmi Putri, Endang Semiarti · 2022 · Journal of Agromedicine and Medical Sciences
46. Cuckoo Search-Driven Optimization of Artificial Neural Networks for Accurate Fingerprint-Based Toxicity Prediction
    Ryan Rizky Rizwandy, Annisa Aditsania, Isman Kurniawan · 2023 · International Conference on Artificial Intelligence, Blockchain, Cloud Computing, and Data Analytics (ICoABCD)
47. Cytokines inhibitory mechanism of Prunus domestica L. (Plum) peptides as potential immunomodulators against systemic lupus erythematosus: an in-silico screening
    Anshika Gupta, Tanya Jamal, Priyanka Rajbhar, Anamika Singh Gaur, Shweta Singh Chauhan, Ramakrishnan Parthasarathi · 2024 · In Silico Pharmacology
48. Integrating Experimental Toxicology and Machine Learning to Model Levonorgestrel-Induced Oxidative Damage in Zebrafish
    İlknur Meriç, Melek Yapıcı, Dilara Gerdan Koc · 2025 · Toxics
49. Drug Effect Deep Learner Based on Graphical Convolutional Network
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50. qNMR quantification and in silico analysis of isobrucein B and neosergeolide from Picrolemma sprucei as potential inhibitors of SARS-CoV-2 protease (3CLpro) and RNA-dependent RNA polymerase (RdRp) and pharmacokinetic and toxicological properties
    Marcos Túlio da Silva, Matheus Gabriel de Oliveira, José Realino de Paula, Vinícius Barreto da Silva, Kidney de Oliveira Gomes Neves, Marcos Batista Machado, Rita de Cássia Saraiva Nunomura · 2021 · Research Society and Development
51. Machine Learning Approaches in Computational Toxicology Studies
    Pravin Sundarao Ambure, Stephen J. Barigye, Rafael Gozalbes · 2021 · Wiley eBooks
52. Hepatotoxicity Evaluation of Levornidazole and Its Three Main Impurities: Based on Structure–Toxicity Classification Prediction Combined with Zebrafish Toxicity Assessment
    Ting Liu, Yuan Song, Luyong Zhang, Dousheng Zhang · 2025 · Molecules
53. Drug Toxicity Prediction
    Mingyue Zheng · 2025 · Springer eBooks
54. Artificial Intelligence (AI) in Saxitoxin Research: The Next Frontier for Understanding Marine Dinoflagellate Toxin Biosynthesis and Evolution
    Buhari Lawan Muhammad, Hansol Kim, Ibrahim Aliyu, Harisu Abdullahi Shehu, Jang‐Seu Ki · 2026 · Toxins
55. AI technologies for smart pharmacology
    Anita Ioana Vișan, Irina Neguț · 2026 · Elsevier eBooks
56. A Simple Method to Immortalize Human Leukocytes and its Potential Applications
    Elida CG da Mata, Kanzaki L.I.B · 2019 · Microbiology & Infectious Diseases
57. Drugs Toxicity Prediction: A Review
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58. Approaches for In Silico Validation of Safety (Toxicity) Data for Cosmetics
    Tanmayee Basu, Rashi Chugh, Ranjit Singh Gujjar, Atul Kumar Upadhyay · 2023 · Springer eBooks
59. Deep Learning and Machine Learning and Their Application on Computational Chemistry
    Hüseyin Fatih Çetinkaya, Ali Fazıl Yenidünya, Serap Çetinkaya, Burak Tüzün · 2024 · Advances in civil and industrial engineering book series
60. Implementation of Simulated Annealing-Ensemble Method in Toxicity Prediction: Case Study of NR-AHR Toxicity Type
    Adinda Rizqi Salsabila, Widi Astuti, Isman Kurniawan · 2024 · International Conference on Data Science and Its Applications (ICoDSA)
61. Построение нейросетевых моделей химических реакций на примере реакции карбонилирования олефинов
    Н.В. Звягинцев, Николай Васильевич Звягинцев · 2020 · Международный журнал Программные продукты и системы
62. Machine Learning (ML) and Toxicity Studies
    Shyamasree Ghosh, Rathi Dasgupta · 2022 · Springer eBooks
63. TERA: the Toxicological Effect and Risk Assessment Knowledge Graph
    Erik Bryhn Myklebust, Ernesto Jiménez-Ruiz, Jiaoyan Chen, Raoul L. Wolf, Knut Erik Tollefsen · 2019 · arXiv (Cornell University)
64. Proposed Improvements for Automated Chemical Safety Evaluations Using In-Silico Techniques
    Bryan Jordan · 2020 · Preprints.org
65. Application of Deep Convolutional Neural Networks and IR Spectroscopy for the Detection of Drugs and Toxins
    Gokul Mohanraj, Gagan Jain, Pratyush Agarwal, Vaibhavkumar Patel · 2021 · International Journal of Engineering and Advanced Technology
66. Toxicogenomics for the prediction of carcinogenicity of xenobiotic substances
    Akhileshwar Kumar Srivastava, Dhruv Kumar, Divya Ramesh Singh, Rajesh Kumar Singh · 2022 · Elsevier eBooks
67. Identification of active or inactive agonists of tumor suppressor protein based on Tox21 library
    Bingxin Gui, Chen Wang, Xiaotian Xu, Chao Li, Yuan Hui Zhao, Limin Su · 2022 · Toxicology
68. A Brief Overview of Applications of Machine Learning in Life Sciences
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69. Rational computational approaches to predict novel drug candidates against leishmaniasis
    Christian Bustamante, Carlos Muskus, Rodrigo Ochoa · 2022 · Annual reports in medicinal chemistry
70. Nonmammalian models in toxicology screening
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71. Environmental DNA and toxicogenomics in ecological health risk assessment
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72. New Dimensions and Innovations in Microbes and Nanoconjugate‐Based Bioremediation Technology
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73. Tissue-Specific Carcinogenicity Prediction Using Multi-Task Learning on Attention-based Graph Neural Networks
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74. Toxicity of Anti-Inflammatory Substances in Hemigraphis Alternata Leaves: In Silico Study Using ProTox-II
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75. Implementation of LSTM Optimized by Simulated Annealing for Toxicity Prediction: Case Study AR-LBD Toxicity
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76. Implementation of Firefly Algorithm-Support Vector Machine in Classifying Clinical Trial Toxicity
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77. Prediction of Cytotoxicity Effects of Cold Atmospheric Plasma on Melanoma Using Machine Learning Models
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78. Additional file 1 of Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network
    Chen, Jiarui, Si, Yain-Whar, Chon-Wai Un, Siu, Shirley W. I. · 2021 · Figshare
79. 299Chapter 12 Advancing nanomaterial safety: AIartificial intelligence in toxicity and environmental assessments
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80. Natural chlocarbazomycins as potential adenosine A1 receptor antagonists: ligand-based and structure-based virtual screening, quantum chemical analysis and CNS MPO study
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81. Deep_TPPred: Improved Prediction of Protein Toxicity Using Feature Fusion and Hybrid Neural Network Approach
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82. Imaging of the fish embryo model and applications to toxicology
    Diane Genest · 2019 · theses.fr (ABES)
83. Educational and Training Tools for AI in Polymer Science
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84. Using machine learning models to estimate ecotoxicity effect factors for various nanomaterials in life cycle assessment
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85. Molecular Mechanisms of Acute Drug Toxicity in Polypharmacy: Analgesic–Psychotropic Interactions
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86. AI-driven drug design: a comprehensive review
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87. Generative models for molecule generation
    Sapna Pandey, Himanshu Avashthi, Dev Bukhsh Singh · 2026 · Elsevier eBooks
88. Integrating Tox21 Assay Data and Chemical Fingerprints for Neurotoxicity Prediction
    Zoe Li, Li Zhang, Tuan Xu, Laken Kruger, Huixiao Hong, Menghang Xia, Ruili Huang · 2026 · Chemical Research in Toxicology
89. Toxicity assessment of agrochemical and pharmaceutical metabolites using artificial intelligence machine learning and computational approaches
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90. Systematic Strategies for Predicting Toxic Effects of Pesticides Using Machine Learning Models: Scientometric Approach
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91. Language of Toxicity: An eXplainable Artificial Intelligence Approach
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92. A review on advances in chemical compound toxicology prediction
    Ahmed Hagag, Nada A. Elsayed, Ibrahim Abdelbaky · 2026 · Frontiers in Bioinformatics
93. Multi-Omics, Environmental Toxicology, and AI Integration
    S. Harini, Balachander Lokeshwari, G. Anusuya, S. Kanshiya, K. Manisha, M. Manigandan · 2026 · Advances in computational intelligence and robotics book series