AIMC Topic: Databases, Pharmaceutical

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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...
Ligands Catalytic Domain Oligopeptides Viral Nonstructural Proteins Drug Evaluation, Preclinical Amino Acid Sequence Coronavirus Infections Structural Homology, Protein Betacoronavirus Pneumonia, Viral Coronavirus 3C Proteases Databases, Nucleic Acid Sequence Alignment Cysteine Endopeptidases Databases, Pharmaceutical SARS-CoV-2 Drug Design Deep Learning User-Computer Interface Antiviral Agents Models, Molecular Molecular Dynamics Simulation Humans Pandemics COVID-19
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Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints.

BioMed research international May 19, 2020
Drug discovery is a costly process which usually takes more than 10 years and billions of dollars for one successful drug to enter the market. Despite all the safety tests, drugs may still cause adverse reactions and be restricted in use or even with...
Chemical and Drug Induced Liver Injury Databases, Pharmaceutical Humans Computational Biology Machine Learning Databases, Genetic Computer Simulation Area Under Curve Transcriptome ROC Curve
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Distinguishing drug/non-drug-like small molecules in drug discovery using deep belief network.

Molecular diversity Mar 19, 2020
The advent of computational methods for efficient prediction of the druglikeness of small molecules and their ever-burgeoning applications in the fields of medicinal chemistry and drug industries have been a profound scientific development, since onl...
Databases, Pharmaceutical Drug Discovery Deep Learning Pharmaceutical Preparations
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Anti-Inflammatory Activity of Sanjie Zhentong Capsule Assessed By Network Pharmacology Analysis of Adenomyosis Treatment.

Drug design, development and therapy Feb 20, 2020
BACKGROUND: Sanjie Zhentong capsule (SZC) offers excellent effect in treating adenomyosis (AM), which is a common and difficult gynecological disease in the clinic. However, the systematic analysis of its mechanism has not been carried out yet and fu...
RAW 264.7 Cells Databases, Pharmaceutical Adenomyosis Drugs, Chinese Herbal Anti-Inflammatory Agents Capsules Cytokines Animals Mice Nitric Oxide Medicine, Chinese Traditional Lipopolysaccharides Neural Networks, Computer Cell Survival Cells, Cultured
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Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem.

Molecules (Basel, Switzerland) Jan 23, 2020
Drug-induced liver injury is a major concern in the drug development process. Expensive and time-consuming and studies do not reflect the complexity of the phenomenon. Complementary to wet lab methods are approaches, which present a cost-efficient...
Neural Networks, Computer Databases, Chemical Quantitative Structure-Activity Relationship Chemical and Drug Induced Liver Injury Databases, Pharmaceutical Algorithms Computer Simulation Liver Drug-Related Side Effects and Adverse Reactions
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RedMed: Extending drug lexicons for social media applications.

Journal of biomedical informatics Oct 15, 2019
Social media has been identified as a promising potential source of information for pharmacovigilance. The adoption of social media data has been hindered by the massive and noisy nature of the data. Initial attempts to use social media data have rel...
Information Dissemination Pharmacovigilance Databases, Pharmaceutical Social Media Natural Language Processing Pharmaceutical Preparations Data Mining Humans
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EK-DRD: A Comprehensive Database for Drug Repositioning Inspired by Experimental Knowledge.

Journal of chemical information and modeling Sep 3, 2019
Drug repositioning, or the identification of new indications for approved therapeutic drugs, has gained substantial traction with both academics and pharmaceutical companies because it reduces the cost and duration of the drug development pipeline an...
Humans Software Animals Drug Design Drug Repositioning Knowledge Bases Data Mining Small Molecule Libraries Databases, Pharmaceutical
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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.

PloS one Aug 20, 2019
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab...
Pharmaceutical Preparations Deep Learning Drug Evaluation, Preclinical User-Computer Interface Ligands Proteins Databases, Pharmaceutical
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Detecting drug-drug interactions using artificial neural networks and classic graph similarity measures.

PloS one Aug 1, 2019
Drug-drug interactions are preventable causes of medical injuries and often result in doctor and emergency room visits. Computational techniques can be used to predict potential drug-drug interactions. We approach the drug-drug interaction prediction...
Pattern Recognition, Automated Computer Graphics Databases, Pharmaceutical Humans Retrospective Studies Neural Networks, Computer ROC Curve Algorithms Computational Biology Drug Interactions
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Artificial Intelligence Approach to Find Lead Compounds for Treating Tumors.

The journal of physical chemistry letters Jul 22, 2019
It has been demonstrated that MMP13 enzyme is related to most cancer cell tumors. The world's largest traditional Chinese medicine database was applied to screen for structure-based drug design and ligand-based drug design. To predict drug activity, ...
Proto-Oncogene Proteins c-mdm2 Machine Learning Cyclin-Dependent Kinase 6 Databases, Pharmaceutical Algorithms Matrix Metalloproteinase 13 Peptides Proto-Oncogene Proteins c-bcl-2 Drug Design Databases, Protein Tumor Suppressor Protein p53 Antineoplastic Agents Models, Molecular Binding Sites Deep Learning Mutation Cyclin-Dependent Kinase Inhibitor p16 Ligands Proteins
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