AIMC Topic: Drug Evaluation, Preclinical

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Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies.

The journal of physical chemistry letters Aug 14, 2020
The current pandemic demands a search for therapeutic agents against the novel coronavirus SARS-CoV-2. Here, we present an efficient computational strategy that combines machine learning (ML)-based models and high-fidelity ensemble docking studies to...
Humans Spike Glycoprotein, Coronavirus Drug Evaluation, Preclinical Protein Conformation Hydrogen Bonding Betacoronavirus Machine Learning SARS-CoV-2 Molecular Docking Simulation Antiviral Agents
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Machine learning classification can reduce false positives in structure-based virtual screening.

Proceedings of the National Academy of Sciences of the United States of America Jul 15, 2020
With the recent explosion in the size of libraries available for screening, virtual screening is positioned to assume a more prominent role in early drug discovery's search for active chemical matter. In typical virtual screens, however, only about 1...
Machine Learning Drug Discovery Databases, Protein Drug Evaluation, Preclinical Small Molecule Libraries Humans
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Probing the characteristics and biofunctional effects of disease-affected cells and drug response via machine learning applications.

Critical reviews in biotechnology Jul 7, 2020
Drug-induced transformations in disease characteristics at the cellular and molecular level offers the opportunity to predict and evaluate the efficacy of pharmaceutical ingredients whilst enabling the optimal design of new and improved drugs with en...
Drug Monitoring Models, Biological Drug Evaluation, Preclinical Cytological Techniques Animals Humans Image Processing, Computer-Assisted Machine Learning Mice Cells, Cultured Principal Component Analysis Computer Simulation
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Mechanism of baricitinib supports artificial intelligence-predicted testing in COVID-19 patients.

EMBO molecular medicine Jun 24, 2020
Baricitinib is an oral Janus kinase (JAK)1/JAK2 inhibitor approved for the treatment of rheumatoid arthritis (RA) that was independently predicted, using artificial intelligence (AI) algorithms, to be useful for COVID-19 infection via proposed anti-c...
Protein Serine-Threonine Kinases Drug Repositioning Leukocytes Sulfonamides Drug Evaluation, Preclinical Male Middle Aged Antiviral Agents Liver Purines Spheroids, Cellular Intracellular Signaling Peptides and Proteins Betacoronavirus Pneumonia, Viral Coronavirus Infections COVID-19 Drug Treatment Pyrazoles Protein Kinase Inhibitors Humans Artificial Intelligence Pandemics COVID-19 Cytokines Female SARS-CoV-2 Aged Adult Azetidines
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Applications of machine-learning methods for the discovery of NDM-1 inhibitors.

Chemical biology & drug design Jun 20, 2020
The emergence of New Delhi metal beta-lactamase (NDM-1)-producing bacteria and their worldwide spread pose great challenges for the treatment of drug-resistant bacterial infections. These bacteria can hydrolyze most β-lactam antibacterials. Unfortuna...
Drug Discovery Drug Evaluation, Preclinical beta-Lactamases beta-Lactamase Inhibitors Humans Machine Learning Anti-Bacterial Agents
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Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov.

Interdisciplinary sciences, computational life sciences Jun 1, 2020
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are some drugs to treat 2019-nCoV, there is no proper scientific evidence abou...
Structural Homology, Protein Betacoronavirus Pneumonia, Viral Coronavirus 3C Proteases Databases, Nucleic Acid Sequence Alignment Cysteine Endopeptidases Databases, Pharmaceutical Models, Molecular Molecular Dynamics Simulation Drug Evaluation, Preclinical Amino Acid Sequence Coronavirus Infections Ligands Catalytic Domain Oligopeptides Viral Nonstructural Proteins SARS-CoV-2 Drug Design Deep Learning User-Computer Interface Antiviral Agents Humans Pandemics COVID-19
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Automated detection of the head-twitch response using wavelet scalograms and a deep convolutional neural network.

Scientific reports May 20, 2020
Hallucinogens induce the head-twitch response (HTR), a rapid reciprocal head movement, in mice. Although head twitches are usually identified by direct observation, they can also be assessed using a head-mounted magnet and a magnetometer. Procedures ...
Mice Support Vector Machine Drug Evaluation, Preclinical Hallucinogens Models, Animal Magnets Behavior, Animal Head Movements Behavior Observation Techniques Reproducibility of Results Sensitivity and Specificity Animals Male Magnetometry
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Robotically handled whole-tissue culture system for the screening of oral drug formulations.

Nature biomedical engineering Apr 27, 2020
Monolayers of cancer-derived cell lines are widely used in the modelling of the gastrointestinal (GI) absorption of drugs and in oral drug development. However, they do not generally predict drug absorption in vivo. Here, we report a robotically hand...
Drug Compounding Jejunum Intestinal Absorption Tissue Culture Techniques Humans Reproducibility of Results Animals Oxytocin Biological Transport Drug Evaluation, Preclinical Administration, Oral Permeability Swine User-Computer Interface Caco-2 Cells Robotics
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Machine-learning-based quality control of contractility of cultured human-induced pluripotent stem-cell-derived cardiomyocytes.

Biochemical and biophysical research communications Apr 4, 2020
The precise and early assessment of cardiotoxicity is fundamental to bring forward novel drug candidates to the pharmaceutical market and to avoid their withdrawal from the market. Recent preclinical studies have attempted to use human-induced plurip...
Induced Pluripotent Stem Cells Humans Myocardial Contraction Machine Learning Microscopy Cells, Cultured Quality Control Models, Biological Myocytes, Cardiac Drug Evaluation, Preclinical Cardiotoxicity
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How could artificial intelligence aid in the fight against coronavirus?

Expert review of anti-infective therapy Mar 29, 2020
Drug Evaluation, Preclinical Coronavirus Infections Computer Simulation Betacoronavirus SARS-CoV-2 Pneumonia, Viral Viral Vaccines Drug Discovery Humans Artificial Intelligence Pandemics COVID-19
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