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Predicting circRNA-Disease Associations by Using Multi-Biomolecular Networks Based on Variational Graph Auto-Encoder with Attention Mechanism

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Chinese Journal of Electronics 2024年第6期33卷 1526-1537页

作者： Jing YANG Xiujuan LEI Yi PAN School of Computer Science Shaanxi Normal University Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Shenzhen Key Laboratory of Intelligent Bioinformatics Shenzhen Institute of Advanced Technology

CircRNA-disease association(CDA) can provide a new direction for the treatment of diseases. However,traditional biological experiment is time-consuming and expensive, this urges us to propose the reliable computational model to predict the associations between circRNAs and diseases. And there is existing more and more evidence indicates that the combination of multi-biomolecular information can improve the prediction accuracy. We propose a novel computational model for CDA prediction named MBCDA, we collect the multi-biomolecular information including circRNA, disease, miRNA and lncRNA based on 6 databases, and construct three heterogeneous network among them, then the multi-heads graph attention networks are applied to these three networks to extract the features of circRNAs and diseases from different views, the obtained features are put into variational graph auto-encoder(VGAE) network to learn the latent distributions of the nodes, a fully connected neural network is adopted to further process the output of VGAE and uses sigmoid function to obtain the predicted probabilities of circRNA-disease *** a result, MBCDA achieved the values of AUC and AUPR under 5-fold cross-validation of 0.893 and 0.887. MBCDA was applied to the analysis of the top-25 predicted associations between circRNAs and diseases, these experimental results show that our proposed MBCDA is a powerful computational model for CDA prediction.

关键词： Knowledge engineering Attention mechanisms Computational modeling Biological system modeling Predictive models Feature extraction Heterogeneous networks Topology Data mining Diseases

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Linear Time Algorithms for NP-Hard Problems Restricted to GaTEx Graphs 29th

Linear Time Algorithms for NP-Hard Problems Restricted to ...

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29th International Computing and Combinatorics Conference, COCOON 2023

作者： Hellmuth, Marc Scholz, Guillaume E. Department of Mathematics Faculty of Science Stockholm University Stockholm10691 Sweden Bioinformatics Group Department of Computer Science and Interdisciplinary Center for Bioinformatics Universität Leipzig Leipzig04107 Germany

ISBN: (纸本)9783031491894

The class of Galled-Tree Explainable (GaTEx) graphs has just recently been discovered as a natural generalization of cographs. Cographs are precisely those graphs that can be uniquely represented by a rooted tree where the leaves of the tree correspond to the vertices of the graph. As a generalization, GaTEx graphs are precisely those graphs that can be uniquely represented by a particular rooted directed acyclic graph (called galled-tree). We consider here four prominent problems that are, in general, NP-hard: computing the size ω(G) of a maximum clique, the size χ(G) of an optimal vertex-coloring and the size α(G) of a maximum independent set of a given graph G as well as determining whether a graph is perfectly orderable. We show here that ω(G), χ(G), α(G) can be computed in linear-time for GaTEx graphs G. The crucial idea for the linear-time algorithms is to avoid working on the GaTEx graphs G directly, but to use the galled-trees that explain G as a guide for the algorithms to compute these invariants. In particular, we show first how to employ the galled-tree structure to compute a perfect ordering of GaTEx graphs in linear-time which is then used to determine ω(G), χ(G), α(G). © The Author(s), under exclusive license to Springer Nature Switzerland AG 2024.

关键词： Clustering algorithms

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Fitch Graph Completion 29th

Fitch Graph Completion

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29th International Computing and Combinatorics Conference, COCOON 2023

作者： Hellmuth, Marc Stadler, Peter F. Thekkumpadan Puthiyaveedu, Sandhya Department Mathematics Faculty of Science Stockholm University Stockholm10691 Sweden Bioinformatics Group Department Computer Science and Interdisciplinary Center for Bioinformatics Universität Leipzig Leipzig04107 Germany

ISBN: (纸本)9783031491924

Horizontal gene transfer is an important contributor to evolution. According to Walter M. Fitch, two genes are xenologs if they are separated by at least one HGT. More formally, the directed Fitch graph has a set of genes as its vertices, and directed edges (x, y) for all pairs of genes x and y for which y has been horizontally transferred at least once since it diverged from the last common ancestor of x and y. Subgraphs of Fitch graphs can be inferred by comparative sequence analysis. In many cases, however, only partial knowledge about the "full" Fitch graph can be obtained. Here, we characterize Fitch-satisfiable graphs that can be extended to a biologically feasible "full" Fitch graph and derive a simple polynomial-time recognition algorithm. We then proceed to showing that finding the Fitch graphs with total maximum (confidence) edge-weights is an NP-hard problem. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2024.

关键词： Genes

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AI in drug development:advances in response,combination therapy,repositioning,and molecular design

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science China(Information sciences) 2025年

作者： Ren QI Shujia LIU Xingqi HUI Alexey K.SHAYTAN Bin LIU School of Computer Science and Technology Beijing Institute of Technology Department of Biology Lomonosov Moscow State University International Laboratory of Bioinformatics AI and Digital Sciences Institute Faculty of Computer ScienceHSE University SMBU-MSU-BIT Joint Laboratory on Bioinformatics and Engineering Biology Shenzhen MSU-BIT University Zhongguancun Academy

Artificial intelligence (AI) is revolutionizing the field of drug development, particularly in addressing key challenges such as drug response prediction, drug combination design, drug repositioning, and drug molecule generation. Traditional drug discovery is hindered by long timelines, high costs, and low success rates, necessitating innovative technologies to accelerate the process. AI technologies, such as deep learning, graph neural networks, and generative models, have demonstrated significant potential in enhancing the accuracy of drug response predictions, optimizing drug combination strategies,identifying opportunities for drug repositioning, and generating drug molecules with specific biological activities. These advancements not only accelerate the drug development process but also open up new possibilities for precision *** review discusses the latest applications and developments of AI in drug discovery, highlighting the breakthroughs and challenges AI addresses in drug development. By summarizing the current research progress, this study provides theoretical support and practical guidance for further applications of AI in drug development.

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Data Mining and bioinformatics Approaches to Elucidate Bacterial Communities in the Extreme Environment

Data Mining and Bioinformatics Approaches to Elucidate Bacte...

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2023 International Conference on Informatics, Multimedia, Cyber and Information Systems, ICIMCIS 2023

作者： Trinugroho, Joko Pebrianto Hidayat, Alam Ahmad Nirwantono, Rudi Asadi, Faisal Pardamean, Bens Bina Nusantara University Bioinformatics and Data Science Research Center Jakarta11480 Indonesia Bina Nusantara University School of Computer Science Bioinformatics and Data Science Research Center Mathematics Department Jakarta11480 Indonesia Bina Nusantara University Faculty of Engineering Bioinformatics and Data Science Research Center Biotechnology Department Jakarta11480 Indonesia Bina Nusantara University School of Computer Science Bioinformatics and Data Science Research Center Computer Science Department Jakarta11480 Indonesia Bina Nusantara University Binus Graduate Program Computer Science Computer Science Department Jakarta11480 Indonesia

ISBN: (纸本)9798350307306

Bacteria are microscopic organisms that can be found in many environments. They are abundant and have many roles in our life. Studying bacteria is essential so that we can identify the bacteria that are needed for many industrial applications. However, the main problem is that majority of the bacteria are unculturable, hampering the exploration of bacteria from different environments. Metagenomics approach which employs Next Generation Sequencing technology could help study bacteria by utilizing 16S rRNA marker gene. This study aims to demonstrate data mining and bioinformatics approaches to analyze 16S rRNA sequencing data. The raw sequencing data of 16S rRNA was collected from biological database. Then, the data were trimmed, denoised, and clustered to generate Amplicon Sequence Variants (ASVs). Diversity (alpha and beta) and taxonomic analyses were then conducted to elucidate the bacterial diversity and taxonomic profile of ASVs. The results of this work showed that Shannon and PD indices in China's hot spring were higher than Singapore and the USA. Furthermore, a significant difference was observed in the PD index. The unweighted UniFrac distance also showed there was a significant difference of the bacterial communities between the three locations. In addition, the taxonomic investigation unveiled prevalent bacterial groups in the ecosystem, namely Proteobacteria, Chloroflexi, Cyanobacteria, and Crenarchaeota. The research outcomes have the potential to serve as a foundational resource for subsequent bacterial metagenomic research, particularly the hot spring environment. © 2023 IEEE.

关键词： Bacteria

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Aggregating Structural Features for Computational Analysis of Mutations in BRCT Domains of BRCA1 Protein

Aggregating Structural Features for Computational Analysis o...

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2023 International Conference on Informatics, Multimedia, Cyber and Information Systems, ICIMCIS 2023

作者： Hidayat, Alam Ahmad Nirwantono, Rudi Isnan, Mahmud Trinugroho, Joko Pebrianto Pardamean, Bens Bina Nusantara University School of Computer Science Bioinformatics and Data Science Research Center Mathematics Department Jakarta11480 Indonesia Bina Nusantara University Faculty of Engineering Bioinformatics and Data Science Research Center Biotechnology Department Jakarta11480 Indonesia Bina Nusantara University Bioinformatics and Data Science Research Center Jakarta11480 Indonesia Binus Graduate Program Bioinformatics and Data Science Research Center Computer Science Department Jakarta11480 Indonesia

ISBN: (纸本)9798350307306

Understanding the mechanistic interpretability of mutation effects in a protein can help predict the clinical implications of the genetic variants. Hence, computational variant effect predictions that involve protein structural features of the protein mutations might be suitable in this case. In this work, we focus on BRCT domains of BRCA1 gene that is widely studied in breast cancer studies. We retrieved 88 selected missense variants found in BRCT domains annotated in both ClinVar and gnomAD databases. To computationally characterize the pathogenic property of the mutations we used two types of features extracted from protein structures: a change in free Gibbs energy and a set of features derived from molecular dynamics simulations of each mutant. Using a dimensional reduction and Gaussian mixture model (GMM)-based clustering we demonstrate that the variants are segregated into two regions that may correspond to their pathogenic status. This method can be a potential computational pipeline for providing the preliminary mechanistic interpretation of mutation effects in terms of their thermodynamic and structural features. © 2023 IEEE.

关键词： Proteins

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Multi-Task Learning for Alzheimer's Disease Diagnosis and Mini-Mental State Examination Score Prediction

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Big Data Mining and Analytics 2024年第3期7卷 828-842页

作者： Jin Liu Xu Tian Hanhe Lin Hong-Dong Li Yi Pan Hunan Provincial Key Lab on Bioinformatics School of Computer Science and EngineeringCentral South UniversityChangsha 410083China Xinjiang Engineering Research Center of Big Data and Intelligent Software School of SoftwareXinjiang UniversityUrumqi 830091China School of Science and Engineering University of DundeeDundeeDD14HNUK Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Accurately diagnosing Alzheimer's disease is essential for improving elderly ***,accurate prediction of the mini-mental state examination score also can measure cognition impairment and track the progression of Alzheimer's ***,most of the existing methods perform Alzheimer's disease diagnosis and mini-mental state examination score prediction separately and ignore the relation between these two *** address this challenging problem,we propose a novel multi-task learning method,which uses feature interaction to explore the relationship between Alzheimer's disease diagnosis and minimental state examination score *** our proposed method,features from each task branch are firstly decoupled into candidate and non-candidate parts for ***,we propose feature sharing module to obtain shared features from candidate features and return shared features to task branches,which can promote the learning of each *** validate the effectiveness of our proposed method on multiple *** Alzheimer's disease neuroimaging initiative 1 dataset,the accuracy in diagnosis task and the root mean squared error in prediction task of our proposed method is 87.86%and 2.5,*** results show that our proposed method outperforms most state-of-the-art *** proposed method enables accurate Alzheimer's disease diagnosis and mini-mental state examination score ***,it can be used as a reference for the clinical diagnosis of Alzheimer's disease,and can also help doctors and patients track disease progression in a timely manner.

关键词： multi-task learning Alzheimer's disease diagnosis mini-mental state examination score prediction

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Implementation of Face Patterns and Smile Recognition for Intelligent Class Attendance Systems 6

Implementation of Face Patterns and Smile Recognition for In...

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6th International Conference on computer and Informatics Engineering, IC2IE 2023

作者： Miftakhurrokhmat Suparyanto, Teddy Elwirehardja, Gregorius Natanael Karimah, Shofiyati Nur Pardamean, Bens Bina Nusantara University Bioinformatics and Data Science Research Center Jakarta Indonesia School of Computer Science Bina Nusantara University Computer Science Department Jakarta Indonesia Universitas Amikom Yogyakarta Faculty of Computer Science Department of Informatics Yogyakarta Indonesia Bina Nusantara University Binus Graduate Program - Master of Computer Science Computer Science Department Jakarta Indonesia

ISBN: (纸本)9798350345162

Students 'attendance in class is one important success parameter in face-to-face learning processes. Conventional attendance systems, such as paper-based attendance sheets or identity card systems, require a long time in the manual recapitulation process. Without additional verifications, even computer vision-based methods are prone to fraudulent practices by the students instead of gaining their excitement and attention in a class. To stimulate students' attention in a class, this work designs an intelligent class attendance system, in which facial pattern and smile recognition are implemented by using the latter as an additional task-based verification to reduce the risks of fake attendance. For the face recognition module, this pilot study used FaceNet as a feature extractor combined with SVM for classification, whereas the Haar cascade algorithm is used for recognizing smiles. This face recognition pipeline was implemented as a service installed on minicomputers or Internet of Things (IoT) devices in each classroom and connected to an IP camera. Every recorded attendance will be sent as a notification to a mobile application for students that requires their active participation to confirm it with a smiling self-photo. The proposed pipeline obtained 92.86% accuracy on the test data, and 66.67% accuracy when evaluated in a real-life simulation setting through the implemented system. The lower accuracy in the simulation indicated that further improvements are indispensable, especially since the model obtained 28.57% False Negative Rate. Future studies will need to acquire more data and experiment with more efficient methods of attendance verification. © 2023 IEEE.

关键词： class attendance convolutional neural network deep learning face recognition smile

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A bioinformatics Analysis and Homology 3D Modeling of Dihydroxy-orotate-dehydrogenase of Plasmodium ovale

A Bioinformatics Analysis and Homology 3D Modeling of Dihydr...

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2023 International Conference on Informatics, Multimedia, Cyber and Information Systems, ICIMCIS 2023

作者： Nirwantono, Rudi Assidqi, Khoirunnisa Hidayat, Alam Ahmad Pebrianto Trinugroho, Joko Pardamean, Bens Bina Nusantara University Faculty of Engineering Bioinformatics and Data Science Research Center Biotechnology Department Jakarta11480 Indonesia Bina Nusantara University Faculty of Engineering Food Biotechnology Research Center Biotechnology Department Jakarta11480 Indonesia Bina Nusantara University School of Computer Science Bioinformatics and Data Science Research Center Mathematics Departement Jakarta11480 Indonesia Bina Nusantara University Bioinformatics and Data Science Research Center Jakarta11480 Indonesia Bina Nusantara University Binus Graduate Program - Computer Science Program Computer Science Department Jakarta11480 Indonesia

ISBN: (纸本)9798350307306

The infection of Plasmodium vivax is relatively less virulent than the deathliest Plasmodium falciparum. However, it still can lead to a fatal case and often induces recurring malaria due to dormant parasites in the liver. Thus, the research to study the drug to treat Plasmodium vivax is essential, where the enzyme dihydroorotate dehydrogenase (DHODH) has recently become a new drug target. However, the drug-enzyme interaction study has only recently been conducted in Plasmodium falciparum (pfDHODH) due to the lack of the 3D structure of enzyme DHODH from Plasmodium vivax that is crucial for the study. Therefore, this study aimed to perform the modelling study of Plasmodium vivax DHODH (PvDHODH) to create a 3D structure as a basis for drug-protein interaction study in upcoming studies. Sequence pvDHODH (Accession: SCO68359.1) was used in homology modelling using Modeller 10.2 with the crystal structure of DHODH from DHODH (Accession: 7KZY) as a template. Overall, the model generated from the homology modelling was considered a good model, and the 3D structure was close to the native state according to several parameters, including DOPE score, GA341 score, QMEAN4 value, 3D-1D score, ERRAT2 score, and ProSA score. Ramachandran plot also revealed that almost all amino acids were distributed in the desirable and allowed area (99.1%), and only 0.9% were in generously allowed regions. Superimposition of the model with the template also indicated that the model has an almost similar structure and amino acids positioning, including in the binding pocket and active site. Therefore, the model can be used for downstream analysis in drug-protein interaction studies. Nevertheless, some improvements can still be performed to upgrade the quality of the model by deleting unaligned residues on the C-terminal and realigning the residues at the doubting site. © 2023 IEEE.

关键词： Amino acids

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bioinformatics exploration into potential mechanisms of Calamus draco for colorectal cancer treatment 9th

Bioinformatics exploration into potential mechanisms of Cala...

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9th International Conference on computer science and Computational Intelligence, ICCSCI 2024

作者： Kenneth, Christian Nirwantono, Rudi Pardamean, Bens Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta11480 Indonesia Biotechnology Department Faculty of Engineering Bina Nusantara University Jakarta11480 Indonesia Computer Science Department BINUS Graduate Program Computer Science Program Bina Nusantara University Jakarta11480 Indonesia

As one of the cancer types with the highest incidence rates, colorectal cancer (CRC) would benefit from treatments with fewer side effects and reduced treatment-resistant potential. One of the options is to harness the anti-CRC potential of natural products. Previous studies have shown that Calamus draco exudate, dragon's blood, has anticancer activity in liver cancer and acute myeloid leukemia, but its bioactivity has not been studied in CRC. Here we conduct a bioinformatics study based on network pharmacology to explore the anti-CRC potential and mechanism of C. draco-derived compounds. The bioinformatics pipeline is composed of compound and target collection, biological network evaluation, and enrichment analysis. We found that there are 43 bioactive compounds from C. draco targeting 91 CRC-related targets, of which most compounds target MEN1, PTGS2, and IDH1. Further analyses show that the targets of C. draco are involved in the cellular response to hypoxia. By inhibiting those targets, C. draco bioactive compounds can potentially hinder angiogenesis and increase treatment response efficacy. © 2024 The Authors.

关键词： Lung cancer

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