Awesome-GNN-based-drug-discovery

De Novo Drug Design

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Delve into the forefront of pharmaceutical innovation with this curated selection of groundbreaking studies in De Novo Drug Design, showcasing advanced computational techniques and neural network applications.

1. Graph Neural Networks for Conditional De Novo Drug Design
   • By: Abate, C. et al., 2021
   • Journal: Wiley Interdisciplinary Reviews: Computational Molecular Science
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2. Graph Neural Networks for Automated De Novo Drug Design
   • By: Xiong, J. et al., 2021
   • Journal: Drug Discovery Today
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3. RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
   • By: Liu, C. H. et al., 2020
   • Source: arXiv preprint
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4. Deep Learning Approaches for De Novo Drug Design: An Overview
   • By: Wang, M. et al., 2022
   • Journal: Current Opinion in Structural Biology
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5. Graph-based Generative Models for De Novo Drug Design
   • By: Xia, X. et al., 2019
   • Journal: Drug Discovery Today: Technologies
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6. De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
   • By: Atance, S. R. et al., 2022
   • Journal: Journal of Chemical Information and Modeling
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7. Structure-based De Novo Drug Design Using 3D Deep Generative Models
   • By: Li, Y. et al., 2021
   • Journal: Chemical Science
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8. Structure-based Drug Design with Geometric Deep Learning
   • By: Isert, C. et al., 2023
   • Journal: Current Opinion in Structural Biology
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9. Generating Novel Molecule for Target Protein (SARS-CoV-2) Using Drug–Target Interaction Based on Graph Neural Network
   • By: Ranjan, A. et al., 2022
   • Journal: Network Modeling Analysis in Health Informatics and Bioinformatics
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10. Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
    • By: Ünlü, A. et al., 2023
    • Source: arXiv preprint
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11. GeoLDM: Geometric Latent Diffusion Models for 3D Molecule Generation
    • By: Xu, M. et al., 2023
    • Source: In International Conference on Machine Learning
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12. Geometry-Complete Diffusion for 3D Molecule Generation and Optimization
    • By: Morehead, A. et al., 2023
    • Source: arXiv preprint
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13. ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks
    • By: Hu, C. et al., 2023
    • Source: Journal of Cheminformatics
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14. De novo drug design by iterative multiobjective deep reinforcement learning with graph-based molecular quality assessment
    • By: Fang, Y. et al., 2023
    • Source: Bioinformatics - Oxford Academic
    • Read: Access the study , Github

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