AIMC Topic: Drug Evaluation, Preclinical

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Anti-senescent drug screening by deep learning-based morphology senescence scoring.

Nature communications Jan 11, 2021
Advances in deep learning technology have enabled complex task solutions. The accuracy of image classification tasks has improved owing to the establishment of convolutional neural networks (CNN). Cellular senescence is a hallmark of ageing and is im...
Humans Cellular Senescence Drug Evaluation, Preclinical beta-Galactosidase Cell Shape Neural Networks, Computer Deep Learning Hydrogen Peroxide Human Umbilical Vein Endothelial Cells
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Artificial intelligence predicts the immunogenic landscape of SARS-CoV-2 leading to universal blueprints for vaccine designs.

Scientific reports Dec 23, 2020
The global population is at present suffering from a pandemic of Coronavirus disease 2019 (COVID-19), caused by the novel coronavirus Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The goal of this study was to use artificial intellige...
Drug Evaluation, Preclinical Alleles Amino Acid Sequence Haplotypes Proteome Mutation HLA Antigens Immunogenicity, Vaccine COVID-19 Algorithms SARS-CoV-2 Epitopes, T-Lymphocyte COVID-19 Vaccines Spike Glycoprotein, Coronavirus Proteomics Humans Machine Learning Software Pandemics
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Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening.

Molecules (Basel, Switzerland) Dec 15, 2020
Beta-glucosidase inhibitors play important medical and biological roles. In this study, simple two-variable artificial neural network (ANN) classification models were developed for beta-glucosidase inhibitors screening. All bioassay data were obtaine...
Quantitative Structure-Activity Relationship Glycoside Hydrolase Inhibitors beta-Glucosidase Neural Networks, Computer ROC Curve Drug Evaluation, Preclinical
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Network-based screen in iPSC-derived cells reveals therapeutic candidate for heart valve disease.

Science (New York, N.Y.) Dec 10, 2020
Mapping the gene-regulatory networks dysregulated in human disease would allow the design of network-correcting therapies that treat the core disease mechanism. However, small molecules are traditionally screened for their effects on one to several o...
Humans Disease Models, Animal Mice, Inbred C57BL Calcinosis Aortic Valve Stenosis Aortic Valve Receptor, Notch1 Drug Evaluation, Preclinical Haploinsufficiency Drug Discovery Thiazoles Aortic Valve Disease RNA-Seq Gene Expression Regulation Machine Learning Gene Regulatory Networks Nitriles Algorithms Small Molecule Libraries Mice Animals Induced Pluripotent Stem Cells
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Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning.

Biomolecules Nov 27, 2020
Predicting compounds with single- and multi-target activity and exploring origins of compound specificity and promiscuity is of high interest for chemical biology and drug discovery. We present a large-scale analysis of compound promiscuity including...
Machine Learning Drug Discovery Pharmaceutical Preparations Drug Evaluation, Preclinical
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HDAC3i-Finder: A Machine Learning-based Computational Tool to Screen for HDAC3 Inhibitors.

Molecular informatics Nov 23, 2020
Histone deacetylase 3 (HDAC3) is a potential drug target for treatment of human diseases such as cancer, chronic inflammation, neurodegenerative diseases and diabetes. Machine learning (ML) as an essential cheminformatics approach has been widely use...
Drug Evaluation, Preclinical Histone Deacetylase Inhibitors Histone Deacetylases Humans Machine Learning Models, Molecular Molecular Structure
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Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.

Scientific reports Nov 23, 2020
COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is the vital molecular target against the SAR...
COVID-19 Drug Treatment Protease Inhibitors Cheminformatics Coronavirus 3C Proteases Infectious bronchitis virus Humans COVID-19 Drug Repositioning SARS-CoV-2 Molecular Dynamics Simulation Deep Learning Molecular Docking Simulation Drug Evaluation, Preclinical Anti-HIV Agents HIV-1 Antiviral Agents
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Comprehensive evaluation of the combined extracts of Epimedii Folium and Ligustri Lucidi Fructus for PMOP in ovariectomized rats based on MLP-ANN methods.

Journal of ethnopharmacology Nov 8, 2020
ETHNOPHARMACOLOGICAL RELEVANCE: Kidney deficiency is the main pathogenesis of osteoporosis based on the theory of "kidney governing bones" in traditional Chinese medicine (TCM). Osteoporosis is a systemic disease; kidney deficiency influences the gro...
Humans Neural Networks, Computer Bone Density Fruit Osteoporosis, Postmenopausal Rats Female X-Ray Microtomography Rats, Sprague-Dawley Animals Ligustrum Drugs, Chinese Herbal Ovariectomy Drug Evaluation, Preclinical
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Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation.

Biomolecules Oct 27, 2020
Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called "artifacts". However, identification of artifacts requires considerable i...
Deep Learning Drug Evaluation, Preclinical Biological Products Solubility Oxidation-Reduction
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COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2.

The journal of physical chemistry letters Oct 26, 2020
Chemical similarity-based approaches employed to repurpose or develop new treatments for emerging diseases, such as COVID-19, correlates molecular structure-based descriptors of drugs with those of a physiological counterpart or clinical phenotype. W...
Binding Sites Betacoronavirus Pandemics Pneumonia, Viral COVID-19 Quantum Theory RNA-Dependent RNA Polymerase Molecular Docking Simulation Humans Coronavirus Infections SARS-CoV-2 Principal Component Analysis Machine Learning Nucleotides RNA, Viral Drug Evaluation, Preclinical
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