AIMC Topic: Drug Discovery

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ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning.

Journal of chemical information and modeling Sep 24, 2020
In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles and patents in chemistry and pharmaceutical sciences have investigated chemical compounds, but in many cases, the details of...
Neural Networks, Computer Deep Learning Machine Learning Drug Discovery
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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 ...
COVID-19 Drug Treatment Drug Industry Pluripotent Stem Cells Genome, Viral Drug Repositioning Alveolar Epithelial Cells Disease Outbreaks Genotype Pandemics Computer Simulation Humans Lung Machine Learning Drug Discovery SARS-CoV-2
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High-content image generation for drug discovery using generative adversarial networks.

Neural networks : the official journal of the International Neural Network Society Sep 20, 2020
Immense amount of high-content image data generated in drug discovery screening requires computationally driven automated analysis. Emergence of advanced machine learning algorithms, like deep learning models, has transformed the interpretation and a...
Humans Algorithms Image Processing, Computer-Assisted Drug Discovery Neural Networks, Computer Data Accuracy Deep Learning
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Selecting machine-learning scoring functions for structure-based virtual screening.

Drug discovery today. Technologies Sep 19, 2020
Interest in docking technologies has grown parallel to the ever increasing number and diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual Screening (SBVS) aims at leveraging these experimental structures to discover...
Pharmaceutical Preparations Drug Discovery Humans Structure-Activity Relationship Machine Learning
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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...
Humans COVID-19 Drug Treatment SARS-CoV-2 Drug Therapy, Combination Drug Discovery Treatment Outcome Artificial Intelligence Drug Repositioning Antiviral Agents Algorithms
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A learning-based method for drug-target interaction prediction based on feature representation learning and deep neural network.

BMC bioinformatics Sep 17, 2020
BACKGROUND: Drug-target interaction prediction is of great significance for narrowing down the scope of candidate medications, and thus is a vital step in drug discovery. Because of the particularity of biochemical experiments, the development of new...
Drug Development Neural Networks, Computer Drug Discovery Humans
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3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning.

Journal of chemical information and modeling Sep 16, 2020
Generative models have been successfully used to synthesize completely novel images, text, music, and speech. As such, they present an exciting opportunity for the design of new materials for functional applications. So far, generative deep-learning ...
Learning Drug Discovery Deep Learning
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A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery.

Journal of chemical information and modeling Sep 11, 2020
Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a particular drug di...
Machine Learning Drug Discovery Humans Deep Learning Neural Networks, Computer
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A new advanced in silico drug discovery method for novel coronavirus (SARS-CoV-2) with tensor decomposition-based unsupervised feature extraction.

PloS one Sep 11, 2020
BACKGROUND: COVID-19 is a critical pandemic that has affected human communities worldwide, and there is an urgent need to develop effective drugs. Although there are a large number of candidate drug compounds that may be useful for treating COVID-19,...
Betacoronavirus Unsupervised Machine Learning A549 Cells Humans Drug Discovery SARS-CoV-2 Antiviral Agents
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Quantifying drug tissue biodistribution by integrating high content screening with deep-learning analysis.

Scientific reports Sep 1, 2020
Quantitatively determining in vivo achievable drug concentrations in targeted organs of animal models and subsequent target engagement confirmation is a challenge to drug discovery and translation due to lack of bioassay technologies that can discrim...
Animals Colon Fluorescent Dyes Cadherins Tissue Distribution High-Throughput Screening Assays Intestine, Small Immunoconjugates Carbocyanines Drug Discovery Deep Learning Image Processing, Computer-Assisted Mice
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