{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/a-versatile-deep-learning-based-protein","title":"PIGNet2: A Versatile Deep Learning-based Protein-Ligand Interaction Prediction Model for Binding Affinity Scoring and Virtual Screening","arxiv_id":"2307.01066","date":"2023-07-03","proceeding":null,"authors":["Seokhyun Moon","Sang-Yeon Hwang","Jaechang Lim","Woo Youn Kim"],"abstract":"Prediction of protein-ligand interactions (PLI) plays a crucial role in drug discovery as it guides the identification and optimization of molecules that effectively bind to target proteins. Despite remarkable advances in deep learning-based PLI prediction, the development of a versatile model capable of accurately scoring binding affinity and conducting efficient virtual screening remains a challenge. The main obstacle in achieving this lies in the scarcity of experimental structure-affinity data, which limits the generalization ability of existing models. Here, we propose a viable solution to address this challenge by introducing a novel data augmentation strategy combined with a physics-informed graph neural network. The model showed significant improvements in both scoring and screening, outperforming task-specific deep learning models in various tests including derivative benchmarks, and notably achieving results comparable to the state-of-the-art performance based on distance likelihood learning. This demonstrates the potential of this approach to drug discovery.","url_abs":"https://arxiv.org/abs/2307.01066v2","url_pdf":"https://arxiv.org/pdf/2307.01066v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"a-versatile-deep-learning-based-protein","repo_url":"https://github.com/ace-kaist/pignet2","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"data-augmentation","task_name":"Data Augmentation"},{"task_slug":"drug-discovery","task_name":"Drug Discovery"},{"task_slug":"graph-neural-network","task_name":"Graph Neural Network"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}