AIMC Topic: Drug Evaluation, Preclinical

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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...
Databases, Pharmaceutical Structural Homology, Protein Betacoronavirus Models, Molecular Coronavirus Infections Drug Design Coronavirus 3C Proteases Pneumonia, Viral Molecular Dynamics Simulation Ligands Deep Learning Viral Nonstructural Proteins Drug Evaluation, Preclinical Catalytic Domain User-Computer Interface Humans Oligopeptides Databases, Nucleic Acid Amino Acid Sequence Antiviral Agents Pandemics Sequence Alignment COVID-19 Cysteine Endopeptidases SARS-CoV-2
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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 ...
Animals Male Mice Support Vector Machine Reproducibility of Results Sensitivity and Specificity Behavior, Animal Head Movements Behavior Observation Techniques Magnetometry Drug Evaluation, Preclinical Hallucinogens Models, Animal Magnets
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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...
Intestinal Absorption Tissue Culture Techniques Robotics Oxytocin Biological Transport Drug Evaluation, Preclinical Administration, Oral Permeability Drug Compounding Jejunum Animals Swine User-Computer Interface Caco-2 Cells Humans Reproducibility of Results
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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...
Humans Induced Pluripotent Stem Cells Microscopy Myocardial Contraction Quality Control Machine Learning Myocytes, Cardiac Cells, Cultured Cardiotoxicity Models, Biological Drug Evaluation, Preclinical
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How could artificial intelligence aid in the fight against coronavirus?

Expert review of anti-infective therapy Mar 29, 2020
Artificial Intelligence Pandemics COVID-19 Computer Simulation Coronavirus Infections Humans SARS-CoV-2 Betacoronavirus Viral Vaccines Drug Discovery Pneumonia, Viral Drug Evaluation, Preclinical
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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 Adverse Drug Reaction Reporting Systems Animals Drug Discovery Drug Evaluation, Preclinical Drug-Related Side Effects and Adverse Reactions
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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...
Catalytic Domain Glutathione X-Ray Diffraction Protein Interaction Domains and Motifs Glucosephosphate Dehydrogenase NADP Pentose Phosphate Pathway Humans Oxidative Stress Machine Learning Oxidation-Reduction Animals Glucosephosphate Dehydrogenase Deficiency Molecular Docking Simulation Drug Evaluation, Preclinical Drug Discovery
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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 Machine Learning Humans Algorithms Deep Learning Benchmarking Computer Simulation User-Computer Interface Drug Evaluation, Preclinical Drug Discovery ROC Curve Support Vector Machine
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Machine Learning Models Based on Molecular Fingerprints and an Extreme Gradient Boosting Method Lead to the Discovery of JAK2 Inhibitors.

Journal of chemical information and modeling Dec 4, 2019
Developing Janus kinase 2 (JAK2) inhibitors has become a significant focus for small-molecule drug discovery programs in recent years because the inhibition of JAK2 may be an effective approach for the treatment of myeloproliferative neoplasm. Here, ...
Drug Evaluation, Preclinical Machine Learning Janus Kinase 2 Drug Discovery Protein Kinase Inhibitors User-Computer Interface
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