AIMC Topic: Drug Repositioning

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Drug-target interaction prediction based on graph convolutional autoencoder with dynamic weighting residual GCN.

BMC bioinformatics Jul 29, 2025
BACKGROUND: The exploration of drug-target interactions (DTIs) is a critical step in drug discovery and drug repurposing. Recently, network-based methods have emerged as a prominent research area for predicting DTIs. These methods excel by extracting...
Autoencoder Humans Computational Biology Drug Repositioning Algorithms Drug Discovery Neural Networks, Computer
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High-throughput behavioral screening in Caenorhabditis elegans using machine learning for drug repurposing.

Scientific reports Jul 18, 2025
Caenorhabditis elegans is a widely used animal model for researching new disease treatments. In recent years, automated methods have been developed to extract mobility phenotypes and analyse, using statistical methods, whether there are differences b...
Neural Networks, Computer Machine Learning Caenorhabditis elegans High-Throughput Screening Assays Behavior, Animal Animals Drug Repositioning
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MRDDA: a multi-relational graph neural network for drug-disease association prediction.

Journal of translational medicine Jul 8, 2025
BACKGROUND: Drug repositioning offers a promising avenue for accelerating drug development and reducing costs. Recently, computational repositioning approaches have gained attraction for identifying potential drug-disease associations (DDAs). Biologi...
Humans Neural Networks, Computer Graph Neural Networks Drug Repositioning Disease
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In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19.

PloS one Jun 25, 2025
The global pandemic, due to the emergence of COVID-19, has created a public health crisis. It has a huge morbidity rate that was never comprehended in the recent decades. Despite numerous efforts, potent antiviral drugs are lacking. Repurposing of dr...
Coronavirus Nucleocapsid Proteins COVID-19 Drug Treatment Coronavirus 3C Proteases Molecular Docking Simulation Antiviral Agents Spike Glycoprotein, Coronavirus Drug Repositioning Protein Binding Computer Simulation Humans SARS-CoV-2 Machine Learning COVID-19
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MTGNN: A Drug-Target-Disease Triplet Association Prediction Model Based on Multimodal Heterogeneous Graph Neural Networks and Direction-Aware Metapaths.

Journal of chemical information and modeling Jun 5, 2025
The forecasting of drug-target interactions (DTIs) is a crucial element in the domain of drug repositioning. Current methodologies, primarily based on dual-branch architectures or graph neural networks (GNNs), typically model binary associations─spec...
Humans Neural Networks, Computer Graph Neural Networks Drug Repositioning
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Prediction of drug-target interactions based on substructure subsequences and cross-public attention mechanism.

PloS one May 30, 2025
Drug-target interactions (DTIs) play a critical role in drug discovery and repurposing. Deep learning-based methods for predicting drug-target interactions are more efficient than wet-lab experiments. The extraction of original and substructural feat...
Algorithms Drug Discovery Humans Drug Repositioning Pharmaceutical Preparations Data Mining Deep Learning Proteins
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Novel Antimicrobials from Computational Modelling and Drug Repositioning: Potential Strategies to Increase Therapeutic Arsenal Against Antimicrobial Resistance.

Molecules (Basel, Switzerland) May 24, 2025
Antimicrobial resistance (AMR) is one of the most significant public health threats today. The need for new antimicrobials against multidrug-resistant infections is growing. The development of computational models capable of predicting new drug-targe...
Drug Repositioning Humans Molecular Dynamics Simulation Machine Learning Computer Simulation Anti-Bacterial Agents Molecular Docking Simulation Anti-Infective Agents
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Cangrelor and AVN-944 as repurposable candidate drugs for hMPV: analysis entailed by AI-driven in silico approach.

Molecular diversity May 2, 2025
Human metapneumovirus (hMPV) primarily causes respiratory tract infections in young children and older adults. According to the 2024 Human Pneumonia Etiology Research for Child Health (PERCH) study, hMPV is the second leading common cause of pneumoni...
Humans Computer Simulation Drug Repositioning Adenosine Monophosphate Molecular Docking Simulation Viral Fusion Proteins Antiviral Agents
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5-Repurposed Drug Candidates Identified in Motor Neurons and Muscle Tissues with Amyotrophic Lateral Sclerosis by Network Biology and Machine Learning Based on Gene Expression.

Neuromolecular medicine Apr 3, 2025
Amyotrophic lateral sclerosis (ALS) is a progressive neurodegenerative disorder that leads to motor neuron degeneration, muscle weakness, and respiratory failure. Despite ongoing research, effective treatments for ALS are limited. This study aimed to...
Transcriptome Gene Regulatory Networks Muscle, Skeletal Humans Machine Learning Gene Expression Profiling Drug Repositioning Motor Neurons Amyotrophic Lateral Sclerosis
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SS-DTI: A deep learning method integrating semantic and structural information for drug-target interaction prediction.

Journal of bioinformatics and computational biology Mar 25, 2025
Drug-target interaction (DTI) prediction is pivotal in drug discovery and repurposing, providing a more efficient alternative to traditional wet-lab experiments by saving time and resources and expediting the identification of potential targets. Curr...
Proteins Deep Learning Neural Networks, Computer Semantics Drug Discovery Drug Repositioning Computational Biology Pharmaceutical Preparations
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