One-step Structure Prediction and Screening for Protein-Ligand Complexes using Multi-Task Geometric Deep Learning

• URL: http://arxiv.org/abs/2408.11356v1
• Date: Wed, 21 Aug 2024 05:53:50 GMT
• Title: One-step Structure Prediction and Screening for Protein-Ligand Complexes using Multi-Task Geometric Deep Learning
• Authors: Kelei He, Tiejun Dong, Jinhui Wu, Junfeng Zhang,
• Abstract summary: We show that LigPose can be accurately tackled with a single model, namely LigPose, based on multi-task geometric deep learning. LigPose represents the ligand and the protein pair as a graph, with the learning of binding strength and atomic interactions as auxiliary tasks. Experiments show LigPose achieved state-of-the-art performance on major tasks in drug research.
• Score: 6.605588716386855
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: Understanding the structure of the protein-ligand complex is crucial to drug development. Existing virtual structure measurement and screening methods are dominated by docking and its derived methods combined with deep learning. However, the sampling and scoring methodology have largely restricted the accuracy and efficiency. Here, we show that these two fundamental tasks can be accurately tackled with a single model, namely LigPose, based on multi-task geometric deep learning. By representing the ligand and the protein pair as a graph, LigPose directly optimizes the three-dimensional structure of the complex, with the learning of binding strength and atomic interactions as auxiliary tasks, enabling its one-step prediction ability without docking tools. Extensive experiments show LigPose achieved state-of-the-art performance on major tasks in drug research. Its considerable improvements indicate a promising paradigm of AI-based pipeline for drug development.

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