Demystifying Multitask Deep Neural Networks for Quantitative Structure–Activity Relationships
Xu, Yuting, Ma, Junshui, Liaw, Andy, Sheridan, Robert P., Svetnik, Vladimir·2017·Journal of Chemical Information and Modeling
Cited by (240)
Items 201–240 of 240
- Leveraging soil spectral libraries for property prediction: global versus local mid-infrared models and the determinants of predictabilityMalithi Weerasekara, Alfred E. Hartemink, Jonathan J. Maynard, Elliott Demain, Yakun Zhang · 2026 · Geoderma
- Self-Supervised Based Multi-View Graph Presentation Learning for Drug-Drug Interaction PredictionKuang Du, Jing Ke Du, Zhi Wei · 2024 · Transactions on Artificial Intelligence
- Developing A Multi-task Edge-attention based Graph Deep Learning Algorithm for Kinase Polypharmacology ProfilingHaoruo Zha, Yang Hao, Xin Liu · 2022 · International Conference on Bioinformatics and Biomedical Technology (ICBBT)
- QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular DescriptorsEly Setiawan, Mudasir Mudasir, Karna Wijaya · 2020 · ChemRxiv
- Advances in Multiobjective Optimization for Drug Discovery and DevelopmentJ. Dana Honeycutt, Kimberley M. Zorn, Alex M. Clark, Sean Ekins · 2021 · Wiley eBooks
- Virtual Screening and Bioactivity Modeling for G Protein‐Coupled ReceptorsWallace K. B. Chan, Jiansheng Wu, Eric W. Bell, Yang Zhang · 2022 · Wiley eBooks
- Development of a novel in silico classification model to assess reactive metabolite formation in the cysteine trapping assay and investigation of important substructuresYuki Umemori, Koichi Handa M. D, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima · 2024 · bioRxiv (Cold Spring Harbor Laboratory)
- Development of a practical in silico method for predicting compound brain concentration-time profiles in mice: combination of modeling and machine learning simulationKoichi Handa M. D, Daichi Fujita, Mariko Hirano, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima · 2024 · ChemRxiv
- Molecular Modeling in Drug DesignRebecca C. Wade, Outi M. H. Salo‐Ahen · 2019 · MDPI eBooks
- Convolutional neural network for identification of plastic solid waste using near infrared spectroscopyJingjing Xia, Yue Huang, Qianqian Li, Yanmei Xiong, Shungeng Min · 2021 · Research Square
- Docking-based Virtual Screening with Multi-Task LearningZijing Liu, Xianbin Ye, Xiaomin Fang, Fan Wang, Hua Ren Wu, Haifeng Wang · 2021 · arXiv (Cornell University)
- Neural Drug DiscoveryКонстантин Анатольевич Шмырев, Ilya Makarov · 2022 · IEEE International Symposium on Computational Intelligence and Informatics (CINTI)
- Applications of Machine Learning to Optimizing Polyolefin ManufacturingY. A. Liu, Niket Sharma · 2023 · Wiley eBooks
- İLAÇ TASARIMINDA YAPAY ZEKÂ UYGULAMALARIOzden Tari, Nuray ARPACI · 2023 · Ankara Universitesi Eczacilik Fakultesi Dergisi
- Boosting Federated Multitask Learning: Transfer Effects in Cross-Domain Drug-Target Interaction PredictionDániel Benjámin Sándor, Péter Antal · 2024 · Lecture notes in networks and systems
- Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selectionLaércio Almeida de Melo, Luciana Scotti, Marcus Tullius Scotti · 2024 · SAR and QSAR in environmental research
- Boosting Multitask Decomposition: Directness, Sequentiality, Subsampling, Cross-GradientsAndrás Millinghoffer, Mátyás Antal, Márk Marosi, András Formanek, András Antos, Péter Antal · 2024 · Lecture notes in computer science
- Transfer learning and meta-learning for drug discoveryLong-Kai Huang · 2025 · Elsevier eBooks
- Additional file 1 of Improving VAE based molecular representations for compound property predictionAni Tevosyan, Lusine Khondkaryan, Khachatrian, Hrant, Gohar Tadevosyan, Lilit Apresyan, Nelly Babayan, Stopper, Helga, Zaven E. Navoyan · 2022 · Figshare
- Additional file 1 of Industry-scale application and evaluation of deep learning for drug target predictionNoé Sturm, Mayr, Andreas, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Jörg K. Wegner, Golib-Dzib, Jose-Felipe, Jeliazkova, Nina, Yves Vandriessche, Böhm, Stanislav et al. · 2020 · Figshare
- Additional file 1 of Analysis of the benefits of imputation models over traditional QSAR models for toxicity predictionMoritz Walter, Luke Neil Allen, Antonio de la Vega de León, Samuel J. Webb, Valerie J. Gillet · 2022 · Figshare
- KRASAVA—An Expert System for Virtual Screening of KRAS G12D InhibitorsOleg V. Tinkov, Pavel E. Gurevich, Sergei A. Nikolenko, Shamil D. Kadyrov, Natalya S. Bogatyreva, Veniamin Y. Grigorev, Dmitry N. Ivankov, Marina A. Pak · 2025 · International Journal of Molecular Sciences
- Databases for Ligand-Based Drug Design and DiscoveryKushagra Kashyap, Mohammad Imran Siddiqi · 2025 · Springer handbooks
- Cross-Domain Transfer Learning from Peptides to Lipids Using a Multi-Property Fine-Tuned LLMUchenna Alex Anyaegbunam, David Teschner, Thierry Schmidlin, Andreas Hildebrandt, Johannes U Mayer, Maximilian Sprang, Miguel Angel Andrade-Navarro · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
- AI strategies for drug discovery and bioactivity prediction: opportunities and challengesAbul Kalam Azad · 2026 · Elsevier eBooks
- Computational approaches in antimicrobial drug discoveryFangfang Jiao, Jingjing Guo · 2026 · Elsevier eBooks
- Machine learning approaches for drug virtual screeningBenoît Playe · 2019
- Multitask Deep Learning for Solubility, Permeability, Protein Binding, and Clearance PredictionSven Larsson, Erik Johansson, Anna Nilsson · 2025 · Pharmacophore
- Robust multitask graph learning for vapor pressure and odor threshold prediction under scaffold-based evaluationShuang Wu, Meijie Wang, Lun Yu · 2026 · Chemometrics and Intelligent Laboratory Systems
- Computational Pipelines for Disease-Specific Drug RepurposingMena Abdelsayed · 2026 · Pharmaceutical science.
- FALCON: Closed-Loop Multi-Objective Optimization of Lipid Nanoparticles for Cell-Selective mRNA DeliveryWu Han Toh, Leonardo Cheng, Brandon Chang, Di Yu, Jingyao Ma, Xiuchun Huang, Gene Weng, Yining Zhu, Xiaoya Lu, Jinghan Lin et al. · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
- Real-world results from a Machine Learning-guided, phenotypic High-Throughput Screen for novel antibioticsPaul Lukacs, Kevin C Hare, Shilpa George, Graham Hone, Gayatri Gollapudi, Lisa Wang Jarantow, J. Pellegrino, Alita A. Miller, Kurt S. Thorn · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
- Cross-domain transfer learning from peptides to metabolites using a multi-property fine-tuned LLMUchenna Alex Anyaegbunam, David Teschner, Thierry Schmidlin, Andreas Hildebrandt, Johannes U. Mayer, Maximilian Sprang, Miguel Angel Andrade-Navarro · 2026 · Bioinformatics
- In Silico ADMET: From Current Practices to Novel ProfilersPierre Llompart, Claire Minoletti, Gilles Marcou, Alexandre A. Varnek · 2026 · Journal of Medicinal Chemistry
- A unified multi-task transformer framework for predicting drug half-lives in plasma and tissues across six food-producing speciesZhicheng Zhang, Lisa Ann Tell, Zhoumeng Lin · 2026 · Future Foods
- Learning Across Bioassays Without Pretending Same Biology via Context-Aware and Assay-Specific PredictionOmar Zayed, Leila Ibrahim, Ahmed Mansour · 2025 · International Journal of Pharmaceutical and Phytopharmacological Research
- TechBio 3.0 closes the drug discovery loop with multimodal AI and generative chemistryKrish W. Ramadurai, Abhirup Banerjee · 2026 · npj Drug Discovery.
- HDAC8 Assistant: a QSAR-guided molecular generation platform for de novo design and virtual screening of HDAC8 inhibitorsO.V. Tinkov, Veniamin Y. Grigorev · 2026 · SAR and QSAR in environmental research
- BindingDB Entry 50010960: Learning Molecular Representations for Medicinal Chemistry.BindingDB · 2021 · UC San Diego
- BindingDB Entry 50012245: Automated design and optimization of multitarget schizophrenia drug candidates by deep learning.BindingDB · 2022 · UC San Diego