AIMC Topic: Drug Repositioning

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Drug repurposing for hyperlipidemia associated disorders: An integrative network biology and machine learning approach.

Computational biology and chemistry May 7, 2021
Hyperlipidemia causes diseases like cardiovascular disease, cancer, Type II Diabetes and Alzheimer's disease. Drugs that specifically target HL associated diseases are required for treatment. 34 KEGG pathways targeted by lipid lowering drugs were use...
ROC Curve Computational Biology Drug Repositioning Hyperlipidemias Humans Neural Networks, Computer Machine Learning
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CSConv2d: A 2-D Structural Convolution Neural Network with a Channel and Spatial Attention Mechanism for Protein-Ligand Binding Affinity Prediction.

Biomolecules Apr 27, 2021
The binding affinity of small molecules to receptor proteins is essential to drug discovery and drug repositioning. Chemical methods are often time-consuming and costly, and models for calculating the binding affinity are imperative. In this study, w...
Drug Repositioning Amino Acid Sequence Ligands Deep Learning Protein Binding Proteins Neural Networks, Computer Forecasting Drug Discovery
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Explainable artificial intelligence in high-throughput drug repositioning for subgroup stratifications with interventionable potential.

Journal of biomedical informatics Apr 26, 2021
Enabling precision medicine requires developing robust patient stratification methods as well as drugs tailored to homogeneous subgroups of patients from a heterogeneous population. Developing de novo drugs is expensive and time consuming with an ult...
Computational Biology Drug Repositioning Knowledge Bases Humans Artificial Intelligence Precision Medicine
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Deep-learning based repurposing of FDA-approved drugs against dihydrofolate reductase and molecular dynamics study.

Journal of biomolecular structure & dynamics Apr 21, 2021
causes the fatal fungal bloodstream infection in humans called Candidiasis. Most of the species are resistant to the antifungals used to treat them. Drug-resistant poses very serious public health issues. To overcome this, the development of effec...
Humans Molecular Docking Simulation Deep Learning Drug Repositioning Candidiasis Antifungal Agents Molecular Dynamics Simulation United States Candida albicans Cyclopropanes Folic Acid Antagonists Aminopyridines Tetrahydrofolate Dehydrogenase Benzodioxoles Lactams, Macrocyclic Drug Approval Rifampin Sulfonamides United States Food and Drug Administration Proline
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Knowledge graphs and their applications in drug discovery.

Expert opinion on drug discovery Apr 12, 2021
INTRODUCTION: Knowledge graphs have proven to be promising systems of information storage and retrieval. Due to the recent explosion of heterogeneous multimodal data sources generated in the biomedical domain, and an industry shift toward a systems b...
Drug Repositioning COVID-19 Drug Treatment Computer Graphics Algorithms Humans Drug Discovery Machine Learning Systems Biology
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An Analytical Review of Computational Drug Repurposing.

IEEE/ACM transactions on computational biology and bioinformatics Apr 6, 2021
Drug repurposing is a vital function in pharmaceutical fields and has gained popularity in recent years in both the pharmaceutical industry and research community. It refers to the process of discovering new uses and indications for existing or faile...
Computational Biology Humans Drug Repositioning Artificial Intelligence Drug-Related Side Effects and Adverse Reactions Databases, Factual
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A Novel Drug Repositioning Approach Based on Collaborative Metric Learning.

IEEE/ACM transactions on computational biology and bioinformatics Apr 6, 2021
Computational drug repositioning, which is an efficient approach to find potential indications for drugs, has been used to increase the efficiency of drug development. The drug repositioning problem essentially is a top-K recommendation task that rec...
Humans Machine Learning Algorithms Drug Repositioning Computational Biology Toxicogenetics Models, Statistical
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Identification of SARS-CoV-2 viral entry inhibitors using machine learning and cell-based pseudotyped particle assay.

Bioorganic & medicinal chemistry Mar 26, 2021
In response to the pandemic caused by SARS-CoV-2, we constructed a hybrid support vector machine (SVM) classification model using a set of publicly posted SARS-CoV-2 pseudotyped particle (PP) entry assay repurposing screen data to identify novel pote...
Drug Repositioning Area Under Curve HEK293 Cells Databases, Chemical Small Molecule Libraries Virus Internalization ROC Curve Antiviral Agents Support Vector Machine Humans SARS-CoV-2 Microbial Sensitivity Tests
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DTI-SNNFRA: Drug-target interaction prediction by shared nearest neighbors and fuzzy-rough approximation.

PloS one Feb 19, 2021
In-silico prediction of repurposable drugs is an effective drug discovery strategy that supplements de-nevo drug discovery from scratch. Reduced development time, less cost and absence of severe side effects are significant advantages of using drug r...
Drug Development Artificial Intelligence Fuzzy Logic Computer Simulation Drug Repositioning Computational Biology
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Machine learning identifies candidates for drug repurposing in Alzheimer's disease.

Nature communications Feb 15, 2021
Clinical trials of novel therapeutics for Alzheimer's Disease (AD) have consumed a large amount of time and resources with largely negative results. Repurposing drugs already approved by the Food and Drug Administration (FDA) for another indication i...
Alzheimer Disease High-Throughput Screening Assays Gene Expression Regulation Nerve Tissue Proteins Humans Cerebral Cortex Gene Expression Profiling Nootropic Agents Drug Repositioning Machine Learning Primary Cell Culture Pharmacogenetics Drugs, Investigational Neurons Severity of Illness Index Prescription Drugs Neuroprotective Agents Polypharmacology
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