AIMC Journal:
Molecules (Basel, Switzerland)

Showing 211 to 220 of 243 articles

Prediction of the Formation of Reactive Metabolites by A Novel Classifier Approach Based on Enrichment Factor Optimization (EFO) as Implemented in the VEGA Program.

Molecules (Basel, Switzerland) Nov 13, 2018
The study is aimed at developing linear classifiers to predict the capacity of a given substrate to yield reactive metabolites. While most of the hitherto reported predictive models are based on the occurrence of known structural alerts (e.g., the pr...
Machine Learning Algorithms Biotransformation Pharmacological and Toxicological Phenomena Models, Statistical
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In Silico Prediction of O⁶-Methylguanine-DNA Methyltransferase Inhibitory Potency of Base Analogs with QSAR and Machine Learning Methods.

Molecules (Basel, Switzerland) Nov 6, 2018
O⁶-methylguanine-DNA methyltransferase (MGMT), a unique DNA repair enzyme, can confer resistance to DNA anticancer alkylating agents that modify the O⁶-position of guanine. Thus, inhibition of MGMT activity in tumors has a great interest for cancer r...
Algorithms Methyltransferases Apoptosis Animals Quantitative Structure-Activity Relationship Linear Models Humans Antineoplastic Agents, Alkylating Machine Learning
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Artificial Intelligence in Drug Design.

Molecules (Basel, Switzerland) Oct 2, 2018
Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area. Numerous applications in property or activity predictions like physicoch...
Humans Neural Networks, Computer Drug Discovery Artificial Intelligence Quantitative Structure-Activity Relationship
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Deep Learning in Drug Discovery and Medicine; Scratching the Surface.

Molecules (Basel, Switzerland) Sep 18, 2018
The practice of medicine is ever evolving. Diagnosing disease, which is often the first step in a cure, has seen a sea change from the discerning hands of the neighborhood physician to the use of sophisticated machines to use of information gleaned f...
Precision Medicine Point-of-Care Systems Neural Networks, Computer Artificial Intelligence Deep Learning Drug Repositioning Drug Design Drug Discovery
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Machine Learning for Drug-Target Interaction Prediction.

Molecules (Basel, Switzerland) Aug 31, 2018
Identifying drug-target interactions will greatly narrow down the scope of search of candidate medications, and thus can serve as the vital first step in drug discovery. Considering that in vitro experiments are extremely costly and time-consuming, h...
Drug Discovery Humans Drug Interactions Algorithms Databases as Topic Machine Learning Drug Delivery Systems
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The Fuzziness of the Molecular World and Its Perspectives.

Molecules (Basel, Switzerland) Aug 19, 2018
Scientists want to comprehend and control complex systems. Their success depends on the ability to face also the challenges of the corresponding computational complexity. A promising research line is artificial intelligence (AI). In AI, fuzzy logic p...
Nervous System Artificial Intelligence Humans Fuzzy Logic Models, Biological
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A New Method for Recognizing Cytokines Based on Feature Combination and a Support Vector Machine Classifier.

Molecules (Basel, Switzerland) Aug 11, 2018
Research on cytokine recognition is of great significance in the medical field due to the fact cytokines benefit the diagnosis and treatment of diseases, but the current methods for cytokine recognition have many shortcomings, such as low sensitivity...
Reproducibility of Results Sensitivity and Specificity Support Vector Machine Databases, Protein Algorithms Amino Acids Computational Biology Humans Cytokines Protein Structure, Secondary
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Identifying Phage Virion Proteins by Using Two-Step Feature Selection Methods.

Molecules (Basel, Switzerland) Aug 10, 2018
Accurate identification of phage virion protein is not only a key step for understanding the function of the phage virion protein but also helpful for further understanding the lysis mechanism of the bacterial cell. Since traditional experimental met...
Virion Bacteriophages Viral Proteins ROC Curve Algorithms Computational Biology Databases, Protein Support Vector Machine Reproducibility of Results Analysis of Variance
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Deep Neural Network Based Predictions of Protein Interactions Using Primary Sequences.

Molecules (Basel, Switzerland) Aug 1, 2018
Machine learning based predictions of protein⁻protein interactions (PPIs) could provide valuable insights into protein functions, disease occurrence, and therapy design on a large scale. The intensive feature engineering in most of these methods make...
Neural Networks, Computer Animals Amino Acid Sequence Protein Interaction Mapping Protein Binding Humans
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Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme.

Molecules (Basel, Switzerland) Jul 22, 2018
P-glycoprotein (P-gp), a membrane-bound transporter, can eliminate xenobiotics by transporting them out of the cells or blood⁻brain barrier (BBB) at the expense of ATP hydrolysis. Thus, P-gp mediated efflux plays a pivotal role in altering the absorp...
ATP Binding Cassette Transporter, Subfamily B, Member 1 Quantitative Structure-Activity Relationship Support Vector Machine Humans Models, Molecular Computer Simulation
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