AIMC Journal:
Molecules (Basel, Switzerland)

Showing 201 to 210 of 243 articles

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...
Humans Neural Networks, Computer Animals Models, Theoretical Models, Molecular ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Discovery Mice
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Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling.

Molecules (Basel, Switzerland) Apr 30, 2019
The performance of quantitative structure-activity relationship (QSAR) models largely depends on the relevance of the selected molecular representation used as input data matrices. This work presents a thorough comparative analysis of two main catego...
Computer Simulation Support Vector Machine Quantitative Structure-Activity Relationship Models, Molecular Machine Learning Algorithms
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High-Sensitivity Determination of Nutrient Elements in by Laser-induced Breakdown Spectroscopy and Chemometric Methods.

Molecules (Basel, Switzerland) Apr 18, 2019
High-accuracy and fast detection of nutritive elements in traditional Chinese medicine (PN) is beneficial for providing useful assessment of the healthy alimentation and pharmaceutical value of PN herbs. Laser-induced breakdown spectroscopy (LIBS) w...
Databases as Topic Lasers Multivariate Analysis Least-Squares Analysis Spectrum Analysis Elements Reference Standards Panax notoginseng Support Vector Machine
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Systems Pharmacological Approach to Investigate the Mechanism of for Application to Alzheimer's Disease.

Molecules (Basel, Switzerland) Apr 17, 2019
(OC)-a traditional Chinese medicine (TCM)-has been reported to have large numbers of flavonoids, alkaloids, and triterpenoids. The previous studies on OC for treating Alzheimer's disease (AD) only focused on single targets and its mechanisms, while ...
Humans Gene Regulatory Networks Gene Expression Regulation Fabaceae Gene Ontology Signal Transduction Alzheimer Disease Drugs, Chinese Herbal Biological Availability
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Enzymatic Weight Update Algorithm for DNA-Based Molecular Learning.

Molecules (Basel, Switzerland) Apr 10, 2019
Recent research in DNA nanotechnology has demonstrated that biological substrates can be used for computing at a molecular level. However, in vitro demonstrations of DNA computations use preprogrammed, rule-based methods which lack the adaptability t...
Machine Learning DNA Neural Networks, Computer Models, Molecular Nucleic Acid Conformation
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Heterologous Machine Learning for the Identification of Antimicrobial Activity in Human-Targeted Drugs.

Molecules (Basel, Switzerland) Mar 31, 2019
The emergence of microbes resistant to common antibiotics represent a current treat to human health. It has been recently recognized that non-antibiotic labeled drugs may promote antibiotic-resistance mechanisms in the human microbiome by presenting ...
Microbial Sensitivity Tests Bacteria Gastrointestinal Microbiome Machine Learning Anti-Infective Agents Humans Drug Discovery
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Predicting Ewing Sarcoma Treatment Outcome Using Infrared Spectroscopy and Machine Learning.

Molecules (Basel, Switzerland) Mar 19, 2019
BACKGROUND: Improved outcome prediction is vital for the delivery of risk-adjusted, appropriate and effective care to paediatric patients with Ewing sarcoma-the second most common paediatric malignant bone tumour. Fourier transform infrared (FTIR) sp...
Humans Sarcoma, Ewing Machine Learning Bone Neoplasms Spectrophotometry, Infrared Prognosis Young Adult Child, Preschool Adult Treatment Outcome Retrospective Studies Neoadjuvant Therapy Child Adolescent Spectroscopy, Fourier Transform Infrared
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Machine Learning Approach for Determining the Formation of β-Lactam Antibiotic Complexes with Cyclodextrins Using Multispectral Analysis.

Molecules (Basel, Switzerland) Feb 19, 2019
The problem of determining the formation of complexes of β-lactam antibiotics with cyclodextrins (CDs) and the interactions involved in this process were addressed by machine learning on multispectral images. Complexes of β-lactam antibiotics, includ...
beta-Lactams Machine Learning Cyclodextrins Structure-Activity Relationship Spectrum Analysis Models, Molecular Molecular Conformation
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Identification of D Modification Sites by Integrating Heterogeneous Features in .

Molecules (Basel, Switzerland) Jan 22, 2019
As an abundant post-transcriptional modification, dihydrouridine (D) has been found in transfer RNA (tRNA) from bacteria, eukaryotes, and archaea. Nonetheless, knowledge of the exact biochemical roles of dihydrouridine in mediating tRNA function is s...
RNA, Transfer Algorithms Uridine Support Vector Machine Nucleic Acid Conformation Reproducibility of Results Chemical Phenomena Saccharomyces cerevisiae
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Adverse Drug Reaction Predictions Using Stacking Deep Heterogeneous Information Network Embedding Approach.

Molecules (Basel, Switzerland) Dec 4, 2018
Inferring potential adverse drug reactions is an important and challenging task for the drug discovery and healthcare industry. Many previous studies in computational pharmacology have proposed utilizing multi-source drug information to predict drug ...
Drug-Related Side Effects and Adverse Reactions Algorithms Neural Networks, Computer Drug Discovery Machine Learning
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