Determining the association between drug and disease is important in drug development. However, existing approaches for drug-disease associations (DDAs) prediction are too homogeneous in terms of feature extraction. Here, a novel graph representation approach based on light gradient boosting machine (GRLGB) is proposed for prediction of DDAs. After the introduction of the protein into a heterogeneous network, nodes features were extracted from two perspectives: network topology and biological knowledge. Finally, the GRLGB classifier was applied to predict potential DDAs. GRLGB achieved satisfactory results on Bdataset and Fdataset through 10-fold cross-validation. To further prove the reliability of the GRLGB, case studies involving anxiety disorders and clozapine were conducted. The results suggest that GRLGB can identify novel DDAs.
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http://dx.doi.org/10.1089/cmb.2023.0078 | DOI Listing |
Database (Oxford)
January 2025
Environmental Genomics and Systems Biology, Lawrence Berkeley National Laboratory, One Cyclotron Rd., Berkeley, CA 94720, United States.
Ontologies and knowledge graphs (KGs) are general-purpose computable representations of some domain, such as human anatomy, and are frequently a crucial part of modern information systems. Most of these structures change over time, incorporating new knowledge or information that was previously missing. Managing these changes is a challenge, both in terms of communicating changes to users and providing mechanisms to make it easier for multiple stakeholders to contribute.
View Article and Find Full Text PDFBrief Bioinform
November 2024
Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan 430070, China.
Spatially resolved transcriptomics (SRT) technologies facilitate the exploration of cell fates or states within tissue microenvironments. Despite these advances, the field has not adequately addressed the regulatory heterogeneity influenced by microenvironmental factors. Here, we propose a novel Spatially Aligned Graph Transfer Learning (SpaGTL), pretrained on a large-scale multi-modal SRT data of about 100 million cells/spots to enable inference of context-specific spatial gene regulatory networks across multiple scales in data-limited settings.
View Article and Find Full Text PDFJ Comput Chem
January 2025
College of Medical Information Engineering, Guangdong Pharmaceutical University, Guangzhou, Guangdong, China.
In the realm of artificial intelligence-driven drug discovery (AIDD), accurately predicting the influence of molecular structures on their properties is a critical research focus. While deep learning models based on graph neural networks (GNNs) have made significant advancements in this area, prior studies have primarily concentrated on molecule-level representations, often neglecting the impact of functional group structures and the potential relationships between fragments on molecular property predictions. To address this gap, we introduce the multi-scale feature attention graph neural network (MfGNN), which enhances traditional atom-based molecular graph representations by incorporating fragment-level representations derived from chemically synthesizable BRICS fragments.
View Article and Find Full Text PDFComput Struct Biotechnol J
December 2024
Department of Electrical Engineering and Computer Science, Bond Life Sciences Center, University of Missouri, Columbia, MO, USA.
More than 50 % of proteins bind to metal ions. Interactions between metal ions and proteins, especially coordinated interactions, are essential for biological functions, such as maintaining protein structure and signal transport. Physiological metal-ion binding prediction is pivotal for both elucidating the biological functions of proteins and for the design of new drugs.
View Article and Find Full Text PDFFront Pharmacol
January 2025
Department of Pulmonary and Critical Care Medicine II, Emergency General Hospital, Beijing, China.
Existing studies indicate that dysregulation or abnormal expression of small nucleolar RNA (snoRNA) is closely associated with various diseases, including lung cancer. Furthermore, these diseases often involve multiple targets, making the redevelopment of traditional medicines highly promising. Accurate prediction of potential snoRNA therapeutic targets is essential for early disease intervention and the redevelopment of traditional medicines.
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