Motivation: Interaction graphs are able to describe regulatory dependencies between compounds without capturing dynamics. In contrast, mathematical models that are based on interaction graphs allow to investigate the dynamics of biological systems. However, since dynamic complexity of these models grows exponentially with their size, exhaustive analyses of the dynamics and consequently screening all possible interventions eventually becomes infeasible. Thus, we designed an approach to identify dynamically relevant compounds based on the static network topology.
Results: Here, we present a method only based on static properties to identify dynamically influencing nodes. Coupling vertex betweenness and determinative power, we could capture relevant nodes for changing dynamics with an accuracy of 75% in a set of 35 published logical models. Further analyses of the selected compounds' connectivity unravelled a new class of not highly connected nodes with high impact on the networks' dynamics, which we call gatekeepers. We validated our method's working concept on logical models, which can be readily scaled up to complex interaction networks, where dynamic analyses are not even feasible.
Availability And Implementation: Code is freely available at https://github.com/sysbio-bioinf/BNStatic.
Supplementary Information: Supplementary data are available at Bioinformatics online.
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http://dx.doi.org/10.1093/bioinformatics/btab277 | DOI Listing |
Bioinformatics
January 2025
College of Artificial Intelligence, Nankai University, Tianjin, 300350, China.
Motivation: The drug-disease, gene-disease, and drug-gene relationships, as high-frequency edge types, describe complex biological processes within the biomedical knowledge graph. The structural patterns formed by these three edges are the graph motifs of (disease, drug, gene) triplets. Among them, the triangle is a steady and important motif structure in the network, and other various motifs different from the triangle also indicate rich semantic relationships.
View Article and Find Full Text PDFSoc Networks
January 2024
Departments of Sociology, Statistics, Computer Science, and EECS, University of California, Irvine, CA, United States.
The exponential-family random graph models (ERGMs) have emerged as an important framework for modeling social networks for a wide variety of relational types. ERGMs for valued networks are less well-developed than their unvalued counterparts, and pose particular computational challenges. Network data with edge values on the non-negative integers (count-valued networks) is an important such case, with examples ranging from the magnitude of migration and trade flows between places to the frequency of interactions and encounters between individuals.
View Article and Find Full Text PDFFront Pharmacol
January 2025
Global Security Computing Applications Division, Lawrence Livermore National Laboratory, Livermore, CA, United States.
Introduction: Recent advances in 3D structure-based deep learning approaches demonstrate improved accuracy in predicting protein-ligand binding affinity in drug discovery. These methods complement physics-based computational modeling such as molecular docking for virtual high-throughput screening. Despite recent advances and improved predictive performance, most methods in this category primarily rely on utilizing co-crystal complex structures and experimentally measured binding affinities as both input and output data for model training.
View Article and Find Full Text PDFChem Sci
January 2025
Department of Molecules and Materials, Faculty of Science and Technology, University of Twente Drienerlolaan 5 Enschede 7522 NH The Netherlands.
Network measures have proven very successful in identifying structural patterns in complex systems (, a living cell, a neural network, the Internet). How such measures can be applied to understand the rational and experimental design of chemical reaction networks (CRNs) is unknown. Here, we develop a procedure to model CRNs as a mathematical graph on which network measures and a random graph analysis can be applied.
View Article and Find Full Text PDFFront Neuroinform
January 2025
Hefei University, Hefei, China.
Introduction: Mental health monitoring utilizing EEG analysis has garnered notable interest due to the non-invasive characteristics and rich temporal information encoded in EEG signals, which are indicative of cognitive and emotional conditions. Conventional methods for EEG-based mental health evaluation often depend on manually crafted features or basic machine learning approaches, like support vector classifiers or superficial neural networks. Despite the potential of these approaches, they often fall short in capturing the intricate spatiotemporal relationships within EEG data, leading to lower classification accuracy and poor adaptability across various populations and mental health scenarios.
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