AIMC Topic: Drug Repositioning

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Profiling SARS-CoV-2 Main Protease (M) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields.

ACS combinatorial science Oct 29, 2020
The current COVID-19 pandemic caused by a novel coronavirus SARS-CoV-2 urgently calls for a working therapeutic. Here, we report a computation-based workflow for efficiently selecting a subset of FDA-approved drugs that can potentially bind to the SA...
Catalytic Domain Coronavirus 3C Proteases Coronavirus Protease Inhibitors Neural Networks, Computer Drug Discovery Antiviral Agents Protein Binding Drug Repositioning Workflow Molecular Dynamics Simulation
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Ensemble transfer learning for the prediction of anti-cancer drug response.

Scientific reports Oct 22, 2020
Transfer learning, which transfers patterns learned on a source dataset to a related target dataset for constructing prediction models, has been shown effective in many applications. In this paper, we investigate whether transfer learning can be used...
Humans Neural Networks, Computer Algorithms Precision Medicine Drug Repositioning Drug Screening Assays, Antitumor Models, Biological Datasets as Topic Neoplasms Antineoplastic Agents Deep Learning Drug Development
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A multimodal deep learning-based drug repurposing approach for treatment of COVID-19.

Molecular diversity Sep 30, 2020
Recently, various computational methods have been proposed to find new therapeutic applications of the existing drugs. The Multimodal Restricted Boltzmann Machine approach (MM-RBM), which has the capability to connect the information about the multip...
Probability COVID-19 Drug Treatment Small Molecule Libraries Deep Learning Drug Repositioning
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Viral pandemic preparedness: A pluripotent stem cell-based machine-learning platform for simulating SARS-CoV-2 infection to enable drug discovery and repurposing.

Stem cells translational medicine Sep 22, 2020
Infection with the SARS-CoV-2 virus has rapidly become a global pandemic for which we were not prepared. Several clinical trials using previously approved drugs and drug combinations are urgently under way to improve the current situation. A vaccine ...
Humans SARS-CoV-2 Lung Drug Discovery Disease Outbreaks Machine Learning Pandemics Computer Simulation COVID-19 Drug Treatment Drug Industry Genome, Viral Genotype Pluripotent Stem Cells Drug Repositioning Alveolar Epithelial Cells
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Artificial intelligence in COVID-19 drug repurposing.

The Lancet. Digital health Sep 18, 2020
Drug repurposing or repositioning is a technique whereby existing drugs are used to treat emerging and challenging diseases, including COVID-19. Drug repurposing has become a promising approach because of the opportunity for reduced development timel...
Drug Repositioning COVID-19 Drug Treatment Drug Therapy, Combination Drug Discovery Antiviral Agents Treatment Outcome Humans Artificial Intelligence Algorithms SARS-CoV-2
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A machine learning and network framework to discover new indications for small molecules.

PLoS computational biology Aug 7, 2020
Drug repurposing, identifying novel indications for drugs, bypasses common drug development pitfalls to ultimately deliver therapies to patients faster. However, most repurposing discoveries have been led by anecdotal observations (e.g. Viagra) or ex...
Drug Repositioning Antiparkinson Agents Computational Biology Hypoglycemic Agents Models, Statistical Machine Learning Software Algorithms
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Synergistic drug combinations and machine learning for drug repurposing in chordoma.

Scientific reports Jul 31, 2020
Chordoma is a devastating rare cancer that affects one in a million people. With a mean-survival of just 6 years and no approved medicines, the primary treatments are surgery and radiation. In order to speed new medicines to chordoma patients, a drug...
Piperazines Antineoplastic Combined Chemotherapy Protocols Morpholines Humans Chordoma Machine Learning Pyrimidines Neoplasm Proteins Cell Line, Tumor Pyridines Benzamides Drug Repositioning
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Repurpose Open Data to Discover Therapeutics for COVID-19 Using Deep Learning.

Journal of proteome research Jul 24, 2020
There have been more than 2.2 million confirmed cases and over 120 000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by the novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone. How...
Deep Learning Antiviral Agents Coronavirus Infections Humans Proteome COVID-19 Betacoronavirus Drug Repositioning Pandemics SARS-CoV-2 Pneumonia, Viral Transcriptome
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Molecular docking and machine learning analysis of Abemaciclib in colon cancer.

BMC molecular and cell biology Jul 8, 2020
BACKGROUND: The main challenge in cancer research is the identification of different omic variables that present a prognostic value and personalised diagnosis for each tumour. The fact that the diagnosis is personalised opens the doors to the design ...
Neoplasm Staging Colonic Neoplasms Survival Analysis Benzimidazoles Fatty Acid-Binding Proteins Gastrointestinal Hormones Epistasis, Genetic Gene Expression Regulation, Neoplastic Humans Adenocarcinoma Machine Learning Databases, Protein Molecular Docking Simulation Algorithms Drug Repositioning Gene Expression Profiling Prognosis Aminopyridines Cell Line, Tumor
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Application of Artificial Intelligence in COVID-19 drug repurposing.

Diabetes & metabolic syndrome Jul 3, 2020
BACKGROUND AND AIM: COVID-19 outbreak has created havoc and a quick cure for the disease will be a therapeutic medicine that has usage history in patients to resolve the current pandemic. With technological advancements in Artificial Intelligence (AI...
Coronavirus Infections COVID-19 Drug Treatment Betacoronavirus Pandemics Pneumonia, Viral Humans COVID-19 Artificial Intelligence SARS-CoV-2 Drug Repositioning
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