AIMC Topic: Molecular Structure

Clear Filters Showing 191 to 200 of 323 articles

Using Data Mining To Search for Perovskite Materials with Higher Specific Surface Area.

Journal of chemical information and modeling Dec 4, 2018
The specific surface area (SSA) of ABO-type perovskite is one of the important properties associated with photocatalytic ability. In this work, data mining methods were used to explore the relationship between the SSA (in the range of 1-60 m g) of pe...
Machine Learning Algorithms Molecular Structure Surface Properties Databases, Chemical Calcium Compounds Oxides Titanium Data Mining
View on PubMed DOI

High-throughput brain activity mapping and machine learning as a foundation for systems neuropharmacology.

Nature communications Dec 3, 2018
Technologies for mapping the spatial and temporal patterns of neural activity have advanced our understanding of brain function in both health and disease. An important application of these technologies is the discovery of next-generation neurotherap...
Animals, Genetically Modified Brain Mapping Convulsants Molecular Structure Neuropharmacology Pentylenetetrazole Seizures Drug Evaluation, Preclinical Zebrafish Animals Machine Learning Larva Brain Disease Models, Animal
View on PubMed DOI

Vibrational Properties of Metastable Polymorph Structures by Machine Learning.

Journal of chemical information and modeling Nov 6, 2018
Despite vibrational properties being critical for the ab initio prediction of finite-temperature stability as well as thermal conductivity and other transport properties of solids, their inclusion in ab initio materials repositories has been hindered...
Molecular Structure Models, Chemical Materials Testing Machine Learning Vibration
View on PubMed DOI

Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Folic Acid Antagonists Substrate Specificity Triazines Enzyme Inhibitors Quantitative Structure-Activity Relationship Stereoisomerism Proguanil Tetrahydrofolate Dehydrogenase Reproducibility of Results Molecular Docking Simulation Protein Binding Plasmodium falciparum Molecular Structure Antimalarials Machine Learning Algorithms
View on PubMed DOI

Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates.

Journal of computer-aided molecular design Oct 26, 2018
Feature selection is commonly used as a preprocessing step to machine learning for improving learning performance, lowering computational complexity and facilitating model interpretation. This paper proposes the application of boosting feature select...
Machine Learning Algorithms Protein Binding Ligands Support Vector Machine Quantitative Structure-Activity Relationship Decision Trees ATP Binding Cassette Transporter, Subfamily B Molecular Structure
View on PubMed DOI

Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.

Analytical chemistry Oct 24, 2018
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assi...
Databases, Chemical Models, Chemical Spectrometry, Mass, Electrospray Ionization Neural Networks, Computer Algorithms Computer Simulation Metabolomics Chromatography, Liquid Molecular Structure
View on PubMed DOI

Combining Desorption Electrospray Ionization Mass Spectrometry Imaging and Machine Learning for Molecular Recognition of Myocardial Infarction.

Analytical chemistry Sep 25, 2018
Lipid profile changes in heart muscle have been previously linked to cardiac ischemia and myocardial infarction, but the spatial distribution of lipids and metabolites in ischemic heart remains to be fully investigated. We performed desorption electr...
Spectrometry, Mass, Electrospray Ionization Molecular Imaging Fatty Acids, Unsaturated Mice Molecular Structure Myocardial Infarction Machine Learning Female Animals
View on PubMed DOI

Quantitative structure-activity relationship analysis using deep learning based on a novel molecular image input technique.

Bioorganic & medicinal chemistry letters Aug 27, 2018
Quantitative structure-activity relationship (QSAR) analysis uses structural, quantum chemical, and physicochemical features calculated from molecular geometry as explanatory variables predicting physiological activity. Recently, deep learning based ...
Quantitative Structure-Activity Relationship Deep Learning Molecular Structure ROC Curve Models, Chemical Molecular Conformation
View on PubMed DOI

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation.

Journal of chemical information and modeling Aug 17, 2018
The most recent version of the Cahn-Ingold-Prelog rules for the determination of stereodescriptors as described in Nomenclature of Organic Chemistry: IUPAC Recommendations and Preferred Names 2013 (the "Blue Book"; Favre and Powell. Royal Society of ...
Software Algorithms Computer Simulation Machine Learning Molecular Structure Organic Chemicals Stereoisomerism Structure-Activity Relationship Models, Molecular
View on PubMed DOI

Machine Learning in Drug Discovery.

Journal of chemical information and modeling Aug 15, 2018
Structure-Activity Relationship Molecular Structure Machine Learning Humans Computer Simulation Neural Networks, Computer Drug Discovery
View on PubMed DOI
Popular Topics
Recent Journals