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ReMODE: a deep learning-based web server for target-specific drug design. JOURNAL OF CHEMINFORMATICS. 2022 |
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Artificial Intelligence Technologies for COVID-19 De Novo Drug Design. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2022 |
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DockStream: a docking wrapper to enhance de novo molecular design. JOURNAL OF CHEMINFORMATICS. 2021 |
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Guided structure-based ligand identification and design via artificial intelligence modeling. EXPERT OPINION ON DRUG DISCOVERY. 2022 |
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Structure-based de novo drug design using 3D deep generative models. CHEMICAL SCIENCE. 2021 |
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De novo generation of dual-target ligands using adversarial training and reinforcement learning. BRIEFINGS IN BIOINFORMATICS. 2021 |
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De novo molecular design with deep molecular generative models for PPI inhibitors. BRIEFINGS IN BIOINFORMATICS. 2022 |
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Generating and screening de novo compounds against given targets using ultrafast deep learning models as core components. BRIEFINGS IN BIOINFORMATICS. 2022 |
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A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function. BRIEFINGS IN BIOINFORMATICS. 2022 |
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Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021 |
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Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 |
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Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. JOURNAL OF CHEMINFORMATICS. 2021 |
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Generative machine learning for de novo drug discovery: A systematic review. COMPUTERS IN BIOLOGY AND MEDICINE. 2022 |
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Exploration of Chemical Space Guided by PixelCNN for Fragment- Based De Novo Drug Discovery. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022
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Advances in De Novo Drug Design: From Conventional to Machine Learning Methods. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2021 |
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Structure-based drug designing and immunoinformatics approach for SARS-CoV-2. SCIENCE ADVANCES. 2020 |
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From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design. MOLECULAR PHARMACEUTICS. 2019 |
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A Structure-Based Drug Discovery Paradigm. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2019 |
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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2019 |
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HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 |
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DeLA-Drug: A Deep Learning Algorithm for Automated Design of Druglike Analogues. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 |
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Deep learning approaches for de novo drug design: An overview. CURRENT OPINION IN STRUCTURAL BIOLOGY. 2022 |
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A critical overview of computational approaches employed for COVID-19 drug discovery. CHEMICAL SOCIETY REVIEWS. 2021 |
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Fragment-Based Computational Method for Designing GPCR Ligands. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2020 |
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From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design. MOLECULAR PHARMACEUTICS. 2019 |
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Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. CHEMICAL REVIEWS. 2019 |
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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2019 |
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