AIMC Journal:
Molecules (Basel, Switzerland)
Showing 171 to 180 of 243 articles
Experimental Data Based Machine Learning Classification Models with Predictive Ability to Select in Vitro Active Antiviral and Non-Toxic Essential Oils.
Molecules (Basel, Switzerland)
May 25, 2020
In the last decade essential oils have attracted scientists with a constant increase rate of more than 7% as witnessed by almost 5000 articles. Among the prominent studies essential oils are investigated as antibacterial agents alone or in combinatio...
Transfer Learning: Making Retrosynthetic Predictions Based on a Small Chemical Reaction Dataset Scale to a New Level.
Molecules (Basel, Switzerland)
May 19, 2020
Effective computational prediction of complex or novel molecule syntheses can greatly help organic and medicinal chemistry. Retrosynthetic analysis is a method employed by chemists to predict synthetic routes to target compounds. The target compounds...
Combined Machine Learning and Molecular Modelling Workflow for the Recognition of Potentially Novel Fungicides.
Molecules (Basel, Switzerland)
May 8, 2020
Novel machine learning and molecular modelling filtering procedures for drug repurposing have been carried out for the recognition of the novel fungicide targets of Cyp51 and Erg2. Classification and regression approaches on molecular descriptors hav...
Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells.
Molecules (Basel, Switzerland)
Apr 18, 2020
Drug target prediction is an important method for drug discovery and design, can disclose the potential inhibitory effect of active compounds, and is particularly relevant to many diseases that have the potential to kill, such as dengue, but lack any...
Unified Classification of Bacterial Colonies on Different Agar Media Based on Hyperspectral Imaging and Machine Learning.
Molecules (Basel, Switzerland)
Apr 14, 2020
A universal method by considering different types of culture media can enable convenient classification of bacterial species. The study combined hyperspectral technology and versatile chemometric algorithms to achieve the rapid and non-destructive cl...
Feedforward Artificial Neural Network-Based Model for Predicting the Removal of Phenolic Compounds from Water by Using Deep Eutectic Solvent-Functionalized CNTs.
Molecules (Basel, Switzerland)
Mar 26, 2020
In the recent decade, deep eutectic solvents (DESs) have occupied a strategic place in green chemistry research. This paper discusses the application of DESs as functionalization agents for multi-walled carbon nanotubes (CNTs) to produce novel adsorb...
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques.
Molecules (Basel, Switzerland)
Mar 23, 2020
A great variety of computational approaches support drug design processes, helping in selection of new potentially active compounds, and optimization of their physicochemical and ADMET properties. Machine learning is a group of methods that are able ...
Discrimination of and Its Related Species Using IR Spectroscopy Combined with Feature Selection and Stacked Generalization.
Molecules (Basel, Switzerland)
Mar 23, 2020
, which is one of the largest genera of Gentianoideae, most of which had potential pharmaceutical value, and applied to local traditional medical treatment. Because of the phytochemical diversity and difference of bioactive compounds among species, w...
Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications.
Molecules (Basel, Switzerland)
Mar 21, 2020
Flow chemistry is an area of contemporary chemistry exploiting the hydrodynamic conditions of flowing liquids to provide particular environments for chemical reactions. These particular conditions of enhanced and strictly regulated transport of reage...
A Review on Applications of Computational Methods in Drug Screening and Design.
Molecules (Basel, Switzerland)
Mar 18, 2020
Drug development is one of the most significant processes in the pharmaceutical industry. Various computational methods have dramatically reduced the time and cost of drug discovery. In this review, we firstly discussed roles of multiscale biomolecul...
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