DeepTox: Toxicity Prediction using Deep Learning
Mayr, Andreas, Klambauer, Günter, Unterthiner, Thomas, Hochreiter, Sepp·2016·Frontiers in Environmental Science
Cited by (1,000)
Items 201–300 of 1,000
- Untangling the chemical complexity of plastics to improve life cycle outcomesLaw, Kara Lavender, Sobkowicz, Margaret J., Shaver, Michael P., Hahn, Mark E. · 2024 · Nature Reviews Materials
- DeepMalaria: Artificial Intelligence Driven Discovery of Potent AntiplasmodialsArash Keshavarzi Arshadi, Milad Salem, Jennifer Collins, Jiann Shiun Yuan, Debopam Chakrabarti · 2020 · Frontiers in Pharmacology
- Audio-based Toxic Language Classification using Self-attentive Convolutional Neural NetworkMidia Yousefi, Dimitra Emmanouilidou · 2021 · European Signal Processing Conference (EUSIPCO)
- Artificial intelligence in drug discovery and development: transforming challenges into opportunitiesShashi Kant, Deepika, Saheli Roy · 2025 · Discover Pharmaceutical Sciences
- In-Silico Molecular Binding Prediction for Human Drug Targets Using Deep Neural Multi-Task LearningKyoungyeul Lee, Dongsup Kim · 2019 · Genes
- Machine Learning in ChemistryJon Paul Janet, Heather J. Kulik · 2020 · ACS in focus
- Tox-GAN: An Artificial Intelligence Approach Alternative to Animal Studies—A Case Study With ToxicogenomicsXi Chen, Ruth Angela Roberts, Weida Tong, Zhichao Liu · 2021 · Toxicological Sciences
- Machine Learning for Plant Stress Modeling: A Perspective towards Hormesis ManagementAmanda Kim Rico-Chávez, Jesús Alejandro Franco, Arturo Alfonso Fernandez-Jaramillo, Luis Miguel Contreras-Medina, Ramón Gerardo Guevara-González, Quetzalcóatl Hernández-Escobedo · 2022 · Plants
- ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics ApproachesSharma, Ashok K., Srivastava, Gopal N., Roy, Ankita, Sharma, Vineet K. · 2017 · Frontiers in Pharmacology
- The power of deep learning to ligand-based novel drug discoveryIgor I. Baskin · 2020 · Expert Opinion on Drug Discovery
- Machine Learning Empowering Drug Discovery: Applications, Opportunities and ChallengesXin Qi, Yuanchun Zhao, Zhuang Qi, Siyu Hou, Jiajia Chen · 2024 · Molecules
- Application of artificial intelligence in drug design: A reviewSimrandeep Singh, Navjot Kaur, Anita Gehlot · 2024 · Computers in Biology and Medicine
- GGL-Tox: Geometric Graph Learning for Toxicity PredictionJian Jiang, Rui Wang, Guo‐Wei Wei · 2021 · Journal of Chemical Information and Modeling
- Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive reviewNeetu Tripathi, Manoj Kumar Goshisht, Sanat Kumar Sahu, Charu Arora · 2021 · Molecular Diversity
- Ensemble QSAR Modeling to Predict Multispecies Fish Toxicity Lethal Concentrations and Points of DepartureThomas Y. Sheffield, Richard Judson · 2019 · Environmental Science & Technology
- Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?Mario Lovrić, Kristina Pavlović, Petar Žuvela, Adrian Spataru, Bono Lučić, Roman Kern, Ming Wah Wong · 2021 · Journal of Chemometrics
- Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug RepurposingHansaim Lim, Aleksandar Poleksić, Yuan Yao, Hanghang Tong, Di He, Luke Zhuang, Patrick Meng, Lei Xie · 2016 · PLoS Computational Biology
- Practical Model Selection for Prospective Virtual ScreeningShengchao Liu, Moayad Alnammi, Spencer S. Ericksen, Andrew F. Voter, Gene E. Ananiev, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter · 2018 · Journal of Chemical Information and Modeling
- Efficient Toxicity Prediction via Simple Features Using Shallow Neural Networks and Decision TreesAbdul Karim, Avinash Mishra, M. A. Hakim Newton, Abdul Sattar · 2019 · ACS Omega
- Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data SetsLeihong Wu, Ruili Huang, Igor V. Tetko, Zhonghua Xia, Joshua Xu, Weida Tong · 2021 · Chemical Research in Toxicology
- Artificial Intelligence in PharmacySudipta Das, Rimi Dey, Amit Kumar Nayak · 2021 · Indian Journal of Pharmaceutical Education and Research
- Different applications of machine learning approaches in materials science and engineering: Comprehensive reviewYan Cao, Ali Taghvaie Nakhjiri, Mahdi Ghadiri · 2024 · Engineering Applications of Artificial Intelligence
- How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?Garrett B. Goh, Charles Siegel, Abhinav Vishnu, Nathan O. Hodas, Nathan Baker · 2018 · IEEE Winter Conference on Applications of Computer Vision
- DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution NetworkXiuming Li, Xin Yan, Qiong Gu, Huihao Zhou, Di Jia Wu, Jun Xu · 2019 · Journal of Chemical Information and Modeling
- On Some Novel Similarity-Based Functions Used in the ML-Based q-RASAR Approach for Efficient Quantitative Predictions of Selected Toxicity End PointsArkaprava Banerjee, Kunal Roy · 2023 · Chemical Research in Toxicology
- Going Beyond XAI: A Systematic Survey for Explanation-Guided LearningYuyang Gao, Siyi Gu, Junji Jiang, Sung-Soo Hong, Dazhou Yu, Liang Zhao · 2024 · ACM Computing Surveys
- The Use of Deep Learning to Fast Evaluate Organic Photovoltaic MaterialsWenbo Sun, Meng Li, Yong Li, Zhou Wu, Yuyang Sun, Shirong Lu, Zeyun Xiao, Baomin Zhao, Kuan Sun · 2018 · Advanced Theory and Simulations
- Advancing drug discovery via GPU-based deep learningErik Gawehn, Jan A. Hiss, J.B. Brown, Gisbert Schneider · 2018 · Expert Opinion on Drug Discovery
- Artificial intelligence revolution in drug discovery: A paradigm shift in pharmaceutical innovationSomayah J. Jarallah, Fahad A. Almughem, Nada K. Alhumaid, Nojoud AL Fayez, Ibrahim A. Alradwan, Khulud A. Alsulami, Essam A. Tawfik, Abdullah Awad Alshehri · 2025 · International Journal of Pharmaceutics
- CarePre: An Intelligent Clinical Decision Assistance SystemJin, Zhuochen, Cui, Shuyuan, Guo, Shunan, Gotz, David, Sun, Jimeng, Cao, Nan · 2020 · ACM Transactions on Computing for Healthcare
- Biomolecular Modeling and Simulation: A Prospering Multidisciplinary FieldTamar Schlick A, Stephanie Portillo‐Ledesma, Christopher G. Myers, Lauren Beljak, Justin B. Chen, Sami Dakhel, Daniel Darling, Sayak Ghosh, Joseph W. Hall, Mikaeel Jan et al. · 2021 · Annual Review of Biophysics
- Optimizing drug discovery by Investigative Toxicology: Current and future trendsMario Beilmann · 2018 · ALTEX
- Artificial intelligence in the early stages of drug discoveryClaudio N. Cavasotto, Juan I. Di Filippo · 2020 · Archives of Biochemistry and Biophysics
- Deep Learning Prediction of Adverse Drug Reactions in Drug Discovery Using Open TG–GATEs and FAERS DatabasesAttayeb S. Mohsen, Lokesh P. Tripathi, Kenji Mizuguchi · 2021 · Frontiers in Drug Discovery
- Deep Learning-Based Conformal Prediction of ToxicityJin Zhang, Ulf Norinder, Fredrik Svensson · 2021 · Journal of Chemical Information and Modeling
- TGSA: protein–protein association-based twin graph neural networks for drug response prediction with similarity augmentationYiheng Zhu, Zhenqiu Ouyang, Wenbo Chen, Ruiwei Feng, Danny Z. Chen, Ji Cao, Jian Wu · 2021 · Bioinformatics
- Enhanced Deep‐Learning Prediction of Molecular Properties via Augmentation of Bond TopologyHyeoncheol Cho, Insung S. Choi · 2019 · ChemMedChem
- Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial IntelligenceTobias Harren, Hans Matter, Gerhard Heßler, Matthias Rarey, Christoph Grebner · 2022 · Journal of Chemical Information and Modeling
- Capturing molecular interactions in graph neural networks: a case study in multi-component phase equilibriumShiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid C. Van Lehn, Víctor M. Zavala · 2022 · Digital Discovery
- A review on the recent applications of deep learning in predictive drug toxicological studiesSinha, Krishnendu, Ghosh, Nabanita, Sil, Parames C. · 2023 · Chemical Research in Toxicology
- Revealing cytotoxic substructures in molecules using deep learningHenry Emanuel Webel, Talia B. Kimber, Silke Radetzki, Martin Neuenschwander, Marc Nazaré, Andrea Volkamer · 2020 · Journal of Computer-Aided Molecular Design
- A Physics-Informed Neural Network Approach to Solution and Identification of Biharmonic Equations of ElasticityM. Vahab, Ehsan Haghighat, M. Khaleghi, Nasser Khalili · 2021 · Journal of Engineering Mechanics
- Artificial intelligence in clinical research of cancersDan Shao, Yinfei Dai, Nianfeng Li, Xuqing Cao, Wei Zhao, Cheng Li, Zhuqing Rong, Lan Huang, Yan Wang, Jing Zhao · 2021 · Briefings in Bioinformatics
- Drug discovery of sclerostin inhibitorsSifan Yu, Dijie Li, Ning Zhang, Shuaijian Ni, Meiheng Sun, Luyao Wang, Huan Xiao, Dingdong Liu, Jin Liu, Yuanyuan Yu et al. · 2022 · Acta Pharmaceutica Sinica B
- In Silico Predictions of Endocrine Disruptors PropertiesMelanie Schneider, Jean-Luc Pons, Gilles Labesse, William Bourguet · 2019 · Endocrinology
- Enhanced Graph Isomorphism Network for Molecular ADMET Properties PredictionYuzhong Peng, Yanmei Lin, Xiao‐Yuan Jing, Hao Zhang, Huang Yi-ran, Guang Sheng Luo · 2020 · IEEE Access
- Revealing Adverse Outcome Pathways from Public High-Throughput Screening Data to Evaluate New Toxicants by a Knowledge-Based Deep Neural Network ApproachHeather L. Ciallella, Daniel P. Russo, Lauren M. Aleksunes, Fabian Alexander Grimm, Hao Zhu · 2021 · Environmental Science & Technology
- Artificial intelligence for the discovery of novel antimicrobial agents for emerging infectious diseasesAdam Bess, Frej Berglind, Supratik Mukhopadhyay, Michał Bryliński, Nicholas W. Griggs, Tiffany Cho, Chris Galliano, Kishor M. Wasan · 2021 · Drug Discovery Today
- Artificial intelligence and machine learning for clinical pharmacologyDavid K. Ryan, Rory Maclean, Alfred John Balston, Andrew Scourfield, Anoop D Shah, Jack Ross · 2023 · British Journal of Clinical Pharmacology
- KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound imagesIsidro Cortés‐Ciriano, Andreas Bender · 2019 · Journal of Cheminformatics
- Equivariant Graph Neural Networks for Toxicity PredictionCremer, Julian, Medrano Sandonas, Leonardo, Tkatchenko, Alexandre, Clevert, Djork-Arné, De Fabritiis, Gianni · 2023 · Chemical Research in Toxicology
- Machine Learning Prediction of Allosteric Drug Activity from Molecular DynamicsFilippo Marchetti, Elisabetta Moroni, Alessandro Pandini, Giorgio Colombo · 2021 · The Journal of Physical Chemistry Letters
- Machine Learning Methods in Computational ToxicologyIgor I. Baskin · 2018 · Methods in molecular biology
- Capsule Networks Showed Excellent Performance in the Classification of hERG Blockers/NonblockersYiwei Wang, Lei Huang, Siwen Jiang, Yifei Wang, Jun Zou, Hongguang Fu, Shengyong Yang · 2020 · Frontiers in Pharmacology
- Artificial Intelligence in Small-Molecule Drug Discovery: A Critical Review of Methods, Applications, and Real-World OutcomesNiazi, Sarfaraz K. · 2025 · Pharmaceuticals
- Artificial intelligence in the pharmaceutical sector: current scene and future prospectDnyaneshwar Kalyane, Gaurav Sanap, Debleena Paul, Snehal Shenoy, Neelima Anup, Suryanarayana Polaka, Vishakha Tambe, Rakesh Kumar Tekade · 2020 · Elsevier eBooks
- AI for targeted polypharmacology: The next frontier in drug discoveryAnna Cichońska, Balaguru Ravikumar, Rayees Rahman · 2024 · Current Opinion in Structural Biology
- Computational methods for prediction of in vitro effects of new chemical structuresBanerjee, Priyanka, Siramshetty, Vishal B., Drwal, Malgorzata N., Preissner, Robert · 2016 · Journal of Cheminformatics
- Predictive modeling of estrogen receptor agonism, antagonism, and binding activities using machine- and deep-learning approachesHeather L. Ciallella, Daniel P. Russo, Lauren M. Aleksunes, Fabian Alexander Grimm, Hao Zhu · 2020 · Laboratory Investigation
- Effective data-balancing methods for class-imbalanced genotoxicity datasets using machine learning algorithms and molecular fingerprintsSu-Yong Bae, Jonga Lee, Jaeseong Jeong, Changwon Lim, Jinhee Choi · 2021 · Computational Toxicology
- toxCSM: comprehensive prediction of small molecule toxicity profilesAlex G. C. de Sá, Yangyang Long, Stephanie Portelli, Douglas E. V. Pires, David Benjamin Ascher · 2022 · Briefings in Bioinformatics
- CLOOME: contrastive learning unlocks bioimaging databases for queries with chemical structuresAna Sanchez-Fernandez, Elisabeth Rumetshofer, Sepp Hochreiter, Günter Klambauer · 2023 · Nature Communications
- From understanding diseases to drug design: can artificial intelligence bridge the gap?Anju Choorakottayil Pushkaran, Alya A. Arabi · 2024 · Artificial Intelligence Review
- libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning ApplicationsJocelyn Sunseri, David Ryan Koes · 2020 · Journal of Chemical Information and Modeling
- Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity PredictionJunJie Wee, Kelin Xia · 2021 · Journal of Chemical Information and Modeling
- Analysis of Data from Wearable Sensors for Sleep Quality Estimation and Prediction Using Deep LearningAnshika Arora, Pinaki Chakraborty, M. P. S. Bhatia · 2020 · Arabian Journal for Science and Engineering
- Use of Very High Spatial Resolution Commercial Satellite Imagery and Deep Learning to Automatically Map Ice-Wedge Polygons across Tundra Vegetation TypesMd Abul Ehsan Bhuiyan, Chandi Witharana, Anna Liljedahl · 2020 · Journal of Imaging
- Computer-Aided Drug DesignPrasad V. Bharatam · 2021 · Springer eBooks
- Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance ToxicityJeremy Feinstein, Ganesh Sivaraman, Kurt Picel, Brian Peters, Álvaro Vázquez‐Mayagoitia, Arvind Ramanathan, Margaret M MacDonell, Ian T Foster, Eugene Yan · 2021 · Journal of Chemical Information and Modeling
- Artificial intelligence as a tool in drug discovery and developmentMaria Kokudeva, Mincho Vichev, Emilia Naseva, Dimitrina Miteva, Tsvetelina Veselinova Velikova · 2024 · World Journal of Experimental Medicine
- Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical ResearchLaurianne David, Josep Arús‐Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen · 2019 · Frontiers in Pharmacology
- Hypergraph-based persistent cohomology (HPC) for molecular representations in drug designXiang Liu, Xiangjun Wang, Jie Wu, Kelin Xia · 2020 · Briefings in Bioinformatics
- Next Generation Risk Assessment approaches for advanced nanomaterials: Current status and future perspectivesDanail Rumenov Hristozov, Elena Badetti, Paolo Bigini, Andrea Brunelli, Susan Dekkers, Luisa Diomede, Shareen Heather Doak, Wouter Fransman, Agnieszka Gajewicz, Elisa Giubilato et al. · 2024 · NanoImpact
- The role of machine learning in predictive toxicology: A review of current trends and future perspectivesOlawale M. Ajisafe, Yemi Adekola Adekunle, Eghosasere Egbon, Covenant Ebubechi Ogbonna, David B. Olawade · 2025 · Life Sciences
- In silicotoxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity dataArwa Bin Raies, Vladimir B. Bajić · 2017 · Wiley Interdisciplinary Reviews Computational Molecular Science
- Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics PlatformAnastasios G. Papadiamantis, Jaak Jänes, Evangelos Voyiatzis, Lauri Sikk, Jaanus Burk, Peeter Burk, Andreas Tsoumanis, My Kieu Ha, Tae Hyun Yoon, Eugenia Valsami‐Jones et al. · 2020 · Nanomaterials
- ReSimNet: drug response similarity prediction using Siamese neural networksMinji Jeon, Donghyeon Park, Jinhyuk Lee, Hwisang Jeon, Miyoung Ko, Sunkyu Kim, Yonghwa Choi, Aik Choon Tan, Jaewoo Kang · 2019 · Bioinformatics
- Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial ToxicityJennifer Hemmerich, Florentina Troger, Barbara Füzi, Gerhard Franz Ecker · 2020 · Molecular Informatics
- MitoTox: a comprehensive mitochondrial toxicity databaseYu-Te Lin, Ko‐Hong Lin, Chi‐Jung Huang, An‐Chi Wei · 2021 · BMC Bioinformatics
- Artificial Intelligence in Drug Formulation and Development: Applications and Future ProspectsNoorain, Varsha Srivastava, Bushra Parveen, Rabea Parveen · 2023 · Current Drug Metabolism
- Advancing drug discovery with deep attention neural networksAntonio Lavecchia · 2024 · Drug Discovery Today
- Deep Learning-Based Structure-Activity Relationship Modeling for Multi-Category Toxicity Classification: A Case Study of 10K Tox21 Chemicals With High-Throughput Cell-Based Androgen Receptor Bioassay DataGabriel Idakwo, Sundar Thangapandian, Joseph Luttrell, Zhaoxian Zhou, Chaoyang Zhang, Ping Gong · 2019 · Frontiers in Physiology
- QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity predictionChiakang Hung, Giuseppina C. Gini · 2021 · Molecular Diversity
- Feasibility of atmospheric cold plasma for the elimination of food hazards: Recent advances and future trendsQisen Xiang, Lulu Huangfu, Shanshan Dong, Yunfang Ma, Ke Li, Liyuan Niu, Yanhong Bai · 2021 · Critical Reviews in Food Science and Nutrition
- Chemical representation learning for toxicity predictionJannis Born, Greta Markert, Nikita Janakarajan, Talia B. Kimber, Andrea Volkamer, María Rodríguez Martínez, Matteo Manica · 2023 · Digital Discovery
- MolToxPred: small molecule toxicity prediction using machine learning approachSetiya Anjali, Vinod Jani, Uddhavesh Sonavane, Rajendra Joshi · 2024 · RSC Advances
- MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learningHyuntae Lim, YounJoon Jung · 2021 · Journal of Cheminformatics
- Artificial intelligence and machine learning for protein toxicity prediction using proteomics dataShubham Vishnoi, Himani Matre, Prabha Garg, Shubham Kumar Pandey · 2020 · Chemical Biology & Drug Design
- Large-Scale Ligand-Based Virtual Screening for SARS-CoV-2 Inhibitors Using Deep Neural NetworksMarkus Hofmarcher, Andreas Mayr, Elisabeth Rumetshofer, Peter Ruch, Philipp Renz, Johannes Schimunek, Philipp Seidl, Andreu Vall, Michael Widrich, Sepp Hochreiter et al. · 2020 · SSRN Electronic Journal
- Artificial Intelligence Effecting a Paradigm Shift in Drug DevelopmentMasturah Bte Mohd Abdul Rashid · 2020 · SLAS TECHNOLOGY
- CapsCarcino: A novel sparse data deep learning tool for predicting carcinogensYiwei Wang, Lei Huang, Siwen Jiang, Kan Li, Jun Zou, Shengyong Yang · 2019 · Food and Chemical Toxicology
- Industry-scale application and evaluation of deep learning for drug target predictionNoé Sturm, Andreas Mayr, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Jörg K. Wegner, José Felipe Golib Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm et al. · 2020 · Journal of Cheminformatics
- In silico approaches in carcinogenicity hazard assessment: Current status and future needsRaymond R. Tice, Arianna Bassan, Alexander Amberg, Lennart T. Anger, Marc A. Beal, Phillip Bellion, Romualdo Benigni, J. M. Birmingham, Alessandro Brigo, Frank Bringezu et al. · 2021 · Computational Toxicology
- Modern machine learning for tackling inverse problems in chemistry: molecular design to realizationBhuvanesh Sridharan, Manan Goel, U. Deva Priyakumar · 2022 · Chemical Communications
- Artificial intelligence integration in the drug lifecycle and in regulatory science: policy implications, challenges and opportunitiesWahiba Oualikene-Gonin, Marie‐Christine Jaulent, Jean-Pierre Thierry, Sofia Oliveira‐Martins, Laëtitia Belgodère, Patrick Maison, Joël Ankri, The Scientific Advisory Board of ANSM · 2024 · Frontiers in Pharmacology
- Simulations meet machine learning in structural biologyAdrià Pérez, Gerard Martínez-Rosell, Gianni De Fabritiis · 2018 · Current Opinion in Structural Biology
- FP2VEC: a new molecular featurizer for learning molecular propertiesWoosung Jeon, Dongsup Kim · 2019 · Bioinformatics
- Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approachesChristoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, Haribabu Arthanari · 2022 · Current Opinion in Chemical Biology
- Applying Deep Learning to Individual and Community Health Monitoring Data: A SurveyZhenjie Yao, Jie Bi, Yixin Chen · 2018 · Machine Intelligence Research
- Treasuring the computational approach in medicinal plant researchHarshita Singh, Navneeta Bharadvaja · 2021 · Progress in Biophysics and Molecular Biology