AIMC Topic: Drug Evaluation, Preclinical

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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...
Pyrazoles Protein Kinase Inhibitors Purines Spheroids, Cellular Intracellular Signaling Peptides and Proteins Sulfonamides Drug Evaluation, Preclinical Coronavirus Infections COVID-19 Drug Treatment Betacoronavirus Pneumonia, Viral Azetidines Aged Adult Male Middle Aged Antiviral Agents Liver Protein Serine-Threonine Kinases Drug Repositioning Leukocytes Pandemics COVID-19 Cytokines Female SARS-CoV-2 Humans Artificial Intelligence
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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...
Anti-Bacterial Agents Drug Discovery Drug Evaluation, Preclinical beta-Lactamases Humans beta-Lactamase Inhibitors Machine Learning
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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...
Models, Molecular Molecular Dynamics Simulation Drug Evaluation, Preclinical Amino Acid Sequence Coronavirus Infections Drug Design Deep Learning User-Computer Interface Antiviral Agents Sequence Alignment Cysteine Endopeptidases Databases, Pharmaceutical Structural Homology, Protein Betacoronavirus Ligands Catalytic Domain Oligopeptides Viral Nonstructural Proteins Databases, Nucleic Acid Humans Pandemics COVID-19 SARS-CoV-2 Pneumonia, Viral Coronavirus 3C Proteases
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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 ...
Magnets Behavior, Animal Head Movements Behavior Observation Techniques Magnetometry Mice Support Vector Machine Drug Evaluation, Preclinical Hallucinogens Models, Animal Reproducibility of Results Sensitivity and Specificity Animals Male
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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...
Robotics Oxytocin Biological Transport Drug Evaluation, Preclinical Administration, Oral Reproducibility of Results Humans Permeability Animals Drug Compounding Swine Jejunum User-Computer Interface Intestinal Absorption Caco-2 Cells Tissue Culture Techniques
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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...
Quality Control Myocytes, Cardiac Cardiotoxicity Induced Pluripotent Stem Cells Myocardial Contraction Machine Learning Cells, Cultured Models, Biological Drug Evaluation, Preclinical Microscopy Humans
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How could artificial intelligence aid in the fight against coronavirus?

Expert review of anti-infective therapy Mar 29, 2020
Betacoronavirus Humans Pneumonia, Viral Artificial Intelligence Pandemics Viral Vaccines COVID-19 Drug Discovery Computer Simulation Drug Evaluation, Preclinical SARS-CoV-2 Coronavirus Infections
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Broad-Spectrum Profiling of Drug Safety via Learning Complex Network.

Clinical pharmacology and therapeutics Feb 28, 2020
Drug safety is a severe clinical pharmacology and toxicology problem that has caused immense medical and social burdens every year. Regretfully, a reproducible method to assess drug safety systematically and quantitatively is still missing. In this s...
Humans Machine Learning Animals Drug Discovery Drug Evaluation, Preclinical Drug-Related Side Effects and Adverse Reactions Adverse Drug Reaction Reporting Systems
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Discovery of Small-Molecule Activators for Glucose-6-Phosphate Dehydrogenase (G6PD) Using Machine Learning Approaches.

International journal of molecular sciences Feb 23, 2020
Glucose-6-Phosphate Dehydrogenase (G6PD) is a ubiquitous cytoplasmic enzyme converting glucose-6-phosphate into 6-phosphogluconate in the pentose phosphate pathway (PPP). The G6PD deficiency renders the inability to regenerate glutathione due to lack...
Humans Machine Learning Animals Glucosephosphate Dehydrogenase Drug Evaluation, Preclinical Molecular Docking Simulation NADP Catalytic Domain Drug Discovery Pentose Phosphate Pathway Glutathione Oxidative Stress X-Ray Diffraction Oxidation-Reduction Protein Interaction Domains and Motifs Glucosephosphate Dehydrogenase Deficiency
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Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.

Journal of computer-aided molecular design Jan 20, 2020
Machine learning methods may have the potential to significantly accelerate drug discovery. However, the increasing rate of new methodological approaches being published in the literature raises the fundamental question of how models should be benchm...
Area Under Curve Benchmarking Drug Evaluation, Preclinical Humans Drug Discovery Machine Learning Deep Learning Algorithms User-Computer Interface Computer Simulation ROC Curve Support Vector Machine
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