AIMC Journal:
Molecules (Basel, Switzerland)

Showing 191 to 200 of 243 articles

Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1.

Molecules (Basel, Switzerland) Jul 29, 2019
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and therapeutic failure through drug interactions. The present study is designed...
Carboxylic Ester Hydrolases Quantitative Structure-Activity Relationship Enzyme Activation Drug Discovery ROC Curve Molecular Dynamics Simulation Protease Inhibitors Small Molecule Libraries Reproducibility of Results Molecular Docking Simulation Humans Machine Learning
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Hardware Realization of the Pattern Recognition with an Artificial Neuromorphic Device Exhibiting a Short-Term Memory.

Molecules (Basel, Switzerland) Jul 28, 2019
Materials exhibiting memory or those capable of implementing certain learning schemes are the basic building blocks used in hardware realizations of the neuromorphic computing. One of the common goals within this paradigm assumes the integration of h...
Artificial Intelligence Algorithms Models, Theoretical Electrochemical Techniques Neural Networks, Computer Pattern Recognition, Automated Photochemical Processes Artificial Cells Cadmium Compounds Sulfides Spectrum Analysis
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Applicability Domain of Active Learning in Chemical Probe Identification: Convergence in Learning from Non-Specific Compounds and Decision Rule Clarification.

Molecules (Basel, Switzerland) Jul 26, 2019
Efficient identification of chemical probes for the manipulation and understanding of biological systems demands specificity for target proteins. Computational means to optimize candidate compound selection for experimental selectivity evaluation are...
Databases, Chemical Quantitative Structure-Activity Relationship Decision Trees Machine Learning Ligands Chemical Phenomena Algorithms Decision Support Techniques Computational Biology Models, Theoretical Reproducibility of Results Drug Discovery
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Inferring Drug-Related Diseases Based on Convolutional Neural Network and Gated Recurrent Unit.

Molecules (Basel, Switzerland) Jul 25, 2019
Predicting novel uses for drugs using their chemical, pharmacological, and indication information contributes to minimizing costs and development periods. Most previous prediction methods focused on integrating the similarity and association informat...
Humans Deep Learning ROC Curve Models, Theoretical Drug-Related Side Effects and Adverse Reactions Neural Networks, Computer Algorithms Reproducibility of Results
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability.

Molecules (Basel, Switzerland) Jun 30, 2019
Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ch...
HIV-1 Machine Learning Ligands Computer Simulation HIV Integrase Models, Chemical
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Detection of the BRAF V600E Mutation in Colorectal Cancer by NIR Spectroscopy in Conjunction with Counter Propagation Artificial Neural Network.

Molecules (Basel, Switzerland) Jun 15, 2019
This paper proposes a sensitive, sample preparation-free, rapid, and low-cost method for the detection of the B-rapidly accelerated fibrosarcoma (BRAF) gene mutation involving a substitution of valine to glutamic acid at codon 600 (V600E) in colorect...
Proto-Oncogene Proteins B-raf Alleles DNA Mutational Analysis Amino Acid Substitution Humans Colorectal Neoplasms Neural Networks, Computer Spectroscopy, Near-Infrared Reproducibility of Results Mutation
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Serum N-Glycosylation in Parkinson's Disease: A Novel Approach for Potential Alterations.

Molecules (Basel, Switzerland) Jun 13, 2019
In this study, we present the application of a novel capillary electrophoresis (CE) method in combination with label-free quantitation and support vector machine-based feature selection (support vector machine-estimated recursive feature elimination ...
Humans Algorithms Tandem Mass Spectrometry Electrophoresis, Capillary Glycosylation Support Vector Machine Parkinson Disease
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Error Tolerance of Machine Learning Algorithms across Contemporary Biological Targets.

Molecules (Basel, Switzerland) Jun 4, 2019
Machine learning continues to make strident advances in the prediction of desired properties concerning drug development. Problematically, the efficacy of machine learning in these arenas is reliant upon highly accurate and abundant data. These two l...
ROC Curve Bayes Theorem Workflow Humans Models, Biological Neural Networks, Computer Molecular Targeted Therapy Biomarkers, Tumor Machine Learning Drug Discovery Algorithms Antineoplastic Agents Reproducibility of Results
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Machine Learning Models Combined with Virtual Screening and Molecular Docking to Predict Human Topoisomerase I Inhibitors.

Molecules (Basel, Switzerland) Jun 4, 2019
In this work, random forest (RF), support vector machine, k-nearest neighbor and C4.5 decision tree, were used to establish classification models for predicting whether an unknown molecule is an inhibitor of human topoisomerase I (Top1) protein. All ...
Humans Machine Learning Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Topoisomerase I Inhibitors Molecular Docking Simulation Algorithms ROC Curve Computer Simulation Molecular Structure Reproducibility of Results
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A Machine Learning Approach for the Discovery of Ligand-Specific Functional Mechanisms of GPCRs.

Molecules (Basel, Switzerland) Jun 2, 2019
G protein-coupled receptors (GPCRs) play a key role in many cellular signaling mechanisms, and must select among multiple coupling possibilities in a ligand-specific manner in order to carry out a myriad of functions in diverse cellular contexts. Muc...
Receptor, Serotonin, 5-HT2A Quantitative Structure-Activity Relationship Binding Sites Receptors, G-Protein-Coupled Molecular Dynamics Simulation Ligands Algorithms Molecular Docking Simulation Drug Design Humans Drug Discovery Machine Learning Protein Binding
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