AIMC Topic: Databases, Pharmaceutical

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Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method.

International journal of molecular sciences Jul 22, 2019
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain popul...
Humans Models, Molecular Molecular Structure Machine Learning Bayes Theorem Algorithms Anti-HIV Agents Antiviral Agents Drug Discovery Protein Binding Molecular Conformation HIV Infections Quantitative Structure-Activity Relationship Databases, Pharmaceutical Hepacivirus Polypharmacology Hepatitis C HIV-1
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DrugR+: A comprehensive relational database for drug repurposing, combination therapy, and replacement therapy.

Computers in biology and medicine May 8, 2019
Drug repurposing or repositioning, which introduces new applications of the existing drugs, is an emerging field in drug discovery scope. To enhance the success rate of the research and development (R&D) process in a cost- and time-effective manner, ...
Internet Supervised Machine Learning Databases, Pharmaceutical Drug Therapy, Combination Humans Drug Repositioning
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Building the drug-GO function network to screen significant candidate drugs for myasthenia gravis.

PloS one Apr 4, 2019
Myasthenia gravis (MG) is an autoimmune disease. In recent years, considerable evidence has indicated that Gene Ontology (GO) functions, especially GO-biological processes, have important effects on the mechanisms and treatments of different diseases...
Pharmacogenomic Testing Etanercept Databases, Genetic Gene Ontology Humans Thalidomide Myasthenia Gravis Immunosuppressive Agents Glucosamine Gene Regulatory Networks Zinc Compounds Databases, Pharmaceutical Drug Repositioning Genetic Association Studies Carnosine Adalimumab Organometallic Compounds
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Deep Learning and Random Forest Approach for Finding the Optimal Traditional Chinese Medicine Formula for Treatment of Alzheimer's Disease.

Journal of chemical information and modeling Apr 2, 2019
It has demonstrated that glycogen synthase kinase 3β (GSK3β) is related to Alzheimer's disease (AD). On the basis of the world largest traditional Chinese medicine (TCM) database, a network-pharmacology-based approach was utilized to investigate TCM ...
Computational Biology Support Vector Machine Medicine, Chinese Traditional Molecular Docking Simulation Deep Learning Protein Interaction Maps Quantitative Structure-Activity Relationship Protein Conformation Databases, Pharmaceutical Molecular Dynamics Simulation Alzheimer Disease Drug Compounding Glycogen Synthase Kinase 3
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From chemoinformatics to deep learning: an open road to drug discovery.

Future medicinal chemistry Mar 19, 2019
Neural Networks, Computer Computer Simulation Drug Design Deep Learning Databases, Pharmaceutical
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Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods.

Journal of chemical information and modeling Feb 26, 2019
This work reports the classification study conducted on the biggest COX-2 inhibitor data set so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we applied machine learning methods, support vector machine (SVM) and ra...
Cyclooxygenase 2 Inhibitors Databases, Pharmaceutical Support Vector Machine
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Imputation of Assay Bioactivity Data Using Deep Learning.

Journal of chemical information and modeling Feb 21, 2019
We describe a novel deep learning neural network method and its application to impute assay pIC values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and c...
Deep Learning Molecular Structure Pharmaceutical Preparations Biological Assay Quantitative Structure-Activity Relationship Databases, Pharmaceutical Drug Discovery
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Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification.

Journal of chemical information and modeling Feb 1, 2019
Chemical synthesis planning is a key aspect in many fields of chemistry, especially drug discovery. Recent implementations of machine learning and artificial intelligence techniques for retrosynthetic analysis have shown great potential to improve co...
Patents as Topic Chemistry Techniques, Synthetic Cheminformatics Databases, Pharmaceutical Drug Discovery Deep Learning United States
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Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters.

Journal of chemical information and modeling Jan 25, 2019
Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially "badly behaving compounds...
Machine Learning Binding Sites Models, Molecular Small Molecule Libraries Pharmaceutical Preparations ROC Curve Databases, Pharmaceutical High-Throughput Screening Assays Protein Binding Proteins
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Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets.

Journal of chemical information and modeling Jan 24, 2019
Successful drug discovery projects require control and optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety. While volume and chemotype coverage of public and corporate ADME-Tox (absorption, distribution, excr...
Models, Statistical Humans Caco-2 Cells Neural Networks, Computer Quantitative Structure-Activity Relationship Models, Molecular Drug Design Databases, Pharmaceutical Pharmaceutical Preparations Models, Biological Permeability
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