AIMC Topic: Drug Discovery

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Applications of deep learning for the analysis of medical data.

Archives of pharmacal research May 28, 2019
Over the past decade, deep learning has demonstrated superior performances in solving many problems in various fields of medicine compared with other machine learning methods. To understand how deep learning has surpassed traditional machine learning...
Stomach Seizures Radiographic Image Interpretation, Computer-Assisted Datasets as Topic Big Data Computational Biology Electroencephalography Data Analysis Drug Discovery Humans Deep Learning
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Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds.

Molecules (Basel, Switzerland) May 25, 2019
P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties...
Models, Theoretical Models, Molecular ATP Binding Cassette Transporter, Subfamily B, Member 1 Humans Neural Networks, Computer Animals Drug Discovery Mice
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The Future Is Now: Artificial Intelligence in Drug Discovery.

Journal of medicinal chemistry May 23, 2019
Artificial Intelligence Drug Discovery Periodicals as Topic
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Deep Learning to Therapeutically Target Unreported Complexes.

Trends in pharmacological sciences May 21, 2019
The disruption of large protein-protein (PP) interfaces remains a challenge in targeted therapy. Designing drugs that compete with binding partners is daunting, especially when the structure of the protein complex is unknown. To address the problem w...
Humans Databases, Factual Drug Discovery Molecular Targeted Therapy Deep Learning Protein Interaction Maps Proteins
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Identification of the lipid-lowering component of triterpenes from Alismatis rhizoma based on the MRM-based characteristic chemical profiles and support vector machine model.

Analytical and bioanalytical chemistry May 14, 2019
It has been demonstrated that triterpenes in Alismatis rhizoma (Zexie in Chinese, ZX) contributed to the lipid-lowering effect on high-fat diet-induced hyperlipidemia. Alisol B 23-acetate, one of the abundant triterpenes in ZX, was used as the marker...
Rhizome Alismataceae Hyperlipidemias Hypolipidemic Agents 3T3-L1 Cells Adipogenesis Lipid Metabolism Triterpenes Drug Evaluation, Preclinical Chromatography, High Pressure Liquid Tandem Mass Spectrometry Mice Animals Support Vector Machine Drug Discovery Lipids
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Exploring the Potential of Spherical Harmonics and PCVM for Compounds Activity Prediction.

International journal of molecular sciences May 2, 2019
Biologically active chemical compounds may provide remedies for several diseases. Meanwhile, Machine Learning techniques applied to Drug Discovery, which are cheaper and faster than wet-lab experiments, have the capability to more effectively identif...
Humans Drug Discovery Support Vector Machine Databases, Protein Receptors, G-Protein-Coupled Machine Learning Algorithms Animals
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Exploiting machine learning for end-to-end drug discovery and development.

Nature materials Apr 18, 2019
A variety of machine learning methods such as naive Bayesian, support vector machines and more recently deep neural networks are demonstrating their utility for drug discovery and development. These leverage the generally bigger datasets created from...
Support Vector Machine Drug Repositioning Bayes Theorem Drug Discovery Humans Algorithms Nanomedicine Computational Biology Neural Networks, Computer Computer Simulation Technology, Pharmaceutical Drug Development Machine Learning Drug Design
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Applications of machine learning in GPCR bioactive ligand discovery.

Current opinion in structural biology Apr 18, 2019
GPCRs constitute the largest druggable family having targets for 475 Food and Drug Administration (FDA) approved drugs. As GPCRs are of great interest to pharmaceutical industry, enormous efforts are being expended to find relevant and potent GPCR li...
Humans Drug Discovery Machine Learning Receptors, G-Protein-Coupled Drug Design Ligands
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Development of Simplified in Vitro P-Glycoprotein Substrate Assay and in Silico Prediction Models To Evaluate Transport Potential of P-Glycoprotein.

Molecular pharmaceutics Apr 16, 2019
For efficient drug discovery and screening, it is necessary to simplify P-glycoprotein (P-gp) substrate assays and to provide in silico models that predict the transport potential of P-gp. In this study, we developed a simplified in vitro screening m...
Animals Drug Discovery Swine ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Evaluation, Preclinical Central Nervous System Agents Machine Learning Computer Simulation Reproducibility of Results ATP Binding Cassette Transporter, Subfamily B LLC-PK1 Cells Cell Membrane Permeability Protein Transport Transfection Intestinal Absorption Biological Availability Data Accuracy
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Computational advances in combating colloidal aggregation in drug discovery.

Nature chemistry Apr 15, 2019
Small molecule effectors are essential for drug discovery. Specific molecular recognition, reversible binding and dose-dependency are usually key requirements to ensure utility of a novel chemical entity. However, artefactual frequent-hitter and assa...
Proteins Colloids Drug Discovery Small Molecule Libraries Protein Binding Machine Learning Organic Chemicals
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