AIMC Topic: Organic Chemicals

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Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood-brain Barrier Entry of Chemical Compounds Using Machine Learning.

Molecular informatics Jul 19, 2019
In this paper we used two sets of calculated molecular descriptors to predict blood-brain barrier (BBB) entry of a collection of 415 chemicals. The set of 579 descriptors were calculated by Schrodinger and TopoCluj software. Polly and Triplet softwar...
Machine Learning Organic Chemicals Models, Molecular Quantitative Structure-Activity Relationship Software Algorithms Blood-Brain Barrier
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Computational advances in combating colloidal aggregation in drug discovery.

Nature chemistry Apr 15, 2019
Small molecule effectors are essential for drug discovery. Specific molecular recognition, reversible binding and dose-dependency are usually key requirements to ensure utility of a novel chemical entity. However, artefactual frequent-hitter and assa...
Colloids Small Molecule Libraries Organic Chemicals Proteins Machine Learning Drug Discovery Protein Binding
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Automated online coupling of robot-assisted single drop microextraction and liquid chromatography.

Journal of chromatography. A Feb 16, 2019
A high-throughput and innovative setup has been developed to automate the online integration of single drop microextraction (SDME), liquid chromatography (LC) and high-resolution mass spectrometry (QqToF). SDME and LC were online hyphenated for the f...
Organic Chemicals Mass Spectrometry Chromatography, Liquid Reproducibility of Results Atrazine Simazine Liquid Phase Microextraction Chemistry Techniques, Analytical Triazines Robotics Limit of Detection
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MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes.

ChemMedChem Oct 2, 2018
The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca...
Models, Chemical Cytochrome P-450 Enzyme System Databases, Chemical Machine Learning Organic Chemicals Stochastic Processes Biochemical Phenomena Humans
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In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods.

ChemMedChem Sep 21, 2018
The blood-brain barrier (BBB) as a part of absorption protects the central nervous system by separating the brain tissue from the bloodstream. In recent years, BBB permeability has become a critical issue in chemical ADMET prediction, but almost all ...
Support Vector Machine Models, Chemical Permeability Databases, Chemical Computer Simulation Blood-Brain Barrier Organic Chemicals Algorithms
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Modeling adsorption of organic pollutants onto single-walled carbon nanotubes with theoretical molecular descriptors using MLR and SVM algorithms.

Chemosphere Sep 18, 2018
Prediction of adsorption equilibrium coefficients (K) of organic compounds onto single walled carbon nanotubes (SWNTs) from in silico molecular descriptors is of importance for probing potential applications of SWNTs as well as for evaluating environ...
Quantitative Structure-Activity Relationship Algorithms Organic Chemicals Support Vector Machine Nanotubes, Carbon
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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 ...
Machine Learning Software Molecular Structure Stereoisomerism Organic Chemicals Structure-Activity Relationship Algorithms Models, Molecular Computer Simulation
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Modeling of an activated sludge process for effluent prediction-a comparative study using ANFIS and GLM regression.

Environmental monitoring and assessment Aug 1, 2018
In this paper, nonlinear system identification of the activated sludge process in an industrial wastewater treatment plant was completed using adaptive neuro-fuzzy inference system (ANFIS) and generalized linear model (GLM) regression. Predictive mod...
Sewage Linear Models Water Pollution, Chemical Environmental Monitoring Fuzzy Logic Models, Chemical Wastewater Neural Networks, Computer Organic Chemicals
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Comparison between Multi-Linear- and Radial-Basis-Function-Neural-Network-Based QSPR Models for The Prediction of The Critical Temperature, Critical Pressure and Acentric Factor of Organic Compounds.

Molecules (Basel, Switzerland) Jun 7, 2018
Critical properties and acentric factor are widely used in phase equilibrium calculations but are difficult to evaluate with high accuracy for many organic compounds. Quantitative Structure-Property Relationship (QSPR) models are a powerful tool to e...
Organic Chemicals Neural Networks, Computer Quantitative Structure-Activity Relationship Temperature
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Label-free detection of histone based on cationic conjugated polymer-mediated fluorescence resonance energy transfer.

Talanta Dec 5, 2017
A simple and homogeneous histone assay is developed based on histone-induced DNA compressing coupled with cationic conjugated polymer (CCP)-mediated fluorescence resonance energy transfer (FRET). In this strategy, the CCP serves as the FRET donor and...
Cations Diamines Histones Static Electricity Quinolines Limit of Detection Cattle Fluorescent Dyes Organic Chemicals Polyethylenes Humans HeLa Cells DNA Animals Fluorescence Resonance Energy Transfer Benzothiazoles
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