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Geometric deep learning methods and applications in 3D structure-based drug design.
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- Author(s): Bai Q;Bai Q; Xu T; Xu T; Huang J; Huang J; Pérez-Sánchez H; Pérez-Sánchez H
- Source:
Drug discovery today [Drug Discov Today] 2024 Jul; Vol. 29 (7), pp. 104024. Date of Electronic Publication: 2024 May 16.- Publication Type:
Journal Article; Review- Language:
English - Source:
- Additional Information
- Source: Publisher: Elsevier Science Ltd. Country of Publication: England NLM ID: 9604391 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-5832 (Electronic) Linking ISSN: 13596446 NLM ISO Abbreviation: Drug Discov Today Subsets: MEDLINE
- Publication Information: Original Publication: Kidlington, Oxford : Irvington, NJ : Elsevier Science Ltd. ; Distributed by Virgin Mailing and Distribution, c1996-
- Subject Terms:
- Abstract: 3D structure-based drug design (SBDD) is considered a challenging and rational way for innovative drug discovery. Geometric deep learning is a promising approach that solves the accurate model training of 3D SBDD through building neural network models to learn non-Euclidean data, such as 3D molecular graphs and manifold data. Here, we summarize geometric deep learning methods and applications that contain 3D molecular representations, equivariant graph neural networks (EGNNs), and six generative model methods [diffusion model, flow-based model, generative adversarial networks (GANs), variational autoencoder (VAE), autoregressive models, and energy-based models]. Our review provides insights into geometric deep learning methods and advanced applications of 3D SBDD that will be of relevance for the drug discovery community.
(Copyright © 2024 Elsevier Ltd. All rights reserved.) - Contributed Indexing: Keywords: 3D structure-based drug design; deep learning; generative models; geometric deep learning
- Publication Date: Date Created: 20240517 Date Completed: 20240706 Latest Revision: 20240706
- Publication Date: 20240707
- Accession Number: 10.1016/j.drudis.2024.104024
- Accession Number: 38759948
- Source:
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