AIMC Topic: Models, Chemical

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Machine Learning Estimation of Atom Condensed Fukui Functions.

Molecular informatics Nov 24, 2015
To enable the fast estimation of atom condensed Fukui functions, machine learning algorithms were trained with databases of DFT pre-calculated values for ca. 23,000 atoms in organic molecules. The problem was approached as the ranking of atom types w...
Machine Learning Models, Chemical Quantitative Structure-Activity Relationship
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Highly predictive support vector machine (SVM) models for anthrax toxin lethal factor (LF) inhibitors.

Journal of molecular graphics & modelling Nov 17, 2015
Anthrax is a highly lethal, acute infectious disease caused by the rod-shaped, Gram-positive bacterium Bacillus anthracis. The anthrax toxin lethal factor (LF), a zinc metalloprotease secreted by the bacilli, plays a key role in anthrax pathogenesis ...
Small Molecule Libraries Antidotes Predictive Value of Tests Bacillus anthracis User-Computer Interface Structure-Activity Relationship Support Vector Machine Models, Chemical Models, Statistical High-Throughput Screening Assays Bacterial Toxins Antigens, Bacterial Databases, Chemical
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Prediction the Substrate Specificities of Membrane Transport Proteins Based on Support Vector Machine and Hybrid Features.

IEEE/ACM transactions on computational biology and bioinformatics Nov 11, 2015
Membrane transport proteins and their substrate specificities play crucial roles in a variety of cellular functions. Identifying the substrate specificities of membrane transport proteins is closely related to the protein-target interaction predictio...
Algorithms Molecular Docking Simulation Protein Binding Support Vector Machine Binding Sites Substrate Specificity Protein Interaction Mapping Models, Chemical Sequence Analysis, Protein Pattern Recognition, Automated Membrane Transport Proteins
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Prediction Enhancement of Residue Real-Value Relative Accessible Surface Area in Transmembrane Helical Proteins by Solving the Output Preference Problem of Machine Learning-Based Predictors.

Journal of chemical information and modeling Oct 20, 2015
The α-helical transmembrane proteins constitute 25% of the entire human proteome space and are difficult targets in high-resolution wet-lab structural studies, calling for accurate computational predictors. We present a novel sequence-based method ca...
Protein Structure, Quaternary Succinate Dehydrogenase Wolinella Animals Membrane Proteins Databases, Protein Models, Chemical Humans Machine Learning Solvents Protein Structure, Secondary Molecular Sequence Data Sequence Alignment Bacterial Proteins Amino Acid Sequence Solubility
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Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

Molecular informatics Jul 20, 2015
In this work we make predictions of several important molecular properties of academic and industrial importance to seek answers to two questions: 1) Can we apply efficient machine learning techniques, using inexpensive descriptors, to predict meltin...
Databases, Chemical Machine Learning Freezing Models, Chemical Solubility
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Comment on "Performance of ANFIS versus MLP-NN dissolved oxygen prediction models in water quality monitoring A. Najah & A. El-Shafie & O. A. Karim & Amr H. El-Shafie. Environ Sci Pollut Res (2014) 21:1658-1670".

Environmental science and pollution research international May 28, 2015
Water Pollution, Chemical Environmental Monitoring Water Pollutants, Chemical Oxygen Models, Chemical Neural Networks, Computer
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Optimization of controlled release nanoparticle formulation of verapamil hydrochloride using artificial neural networks with genetic algorithm and response surface methodology.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V May 16, 2015
This study was performed to optimize the formulation of polymer-lipid hybrid nanoparticles (PLN) for the delivery of an ionic water-soluble drug, verapamil hydrochloride (VRP) and to investigate the roles of formulation factors. Modeling and optimiza...
Neural Networks, Computer Particle Size Lipids Computer Simulation Nanoparticles Algorithms Polysorbates Nanomedicine Kinetics Technology, Pharmaceutical Verapamil Surface Properties Solubility Calcium Channel Blockers Delayed-Action Preparations Chemistry, Pharmaceutical Drug Carriers Poloxamer Models, Chemical Polymers
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Input strategy analysis for an air quality data modelling procedure at a local scale based on neural network.

Environmental monitoring and assessment Apr 30, 2015
In recent years, a significant part of the studies on air pollutants has been devoted to improve statistical techniques for forecasting the values of their concentrations in the atmosphere. Reliable predictions of pollutant trends are essential not o...
Atmosphere Air Pollutants Air Pollution Models, Chemical Neural Networks, Computer Forecasting Environmental Monitoring Principal Component Analysis Humans
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Remediating radium contaminated legacy sites: Advances made through machine learning in routine monitoring of "hot" particles.

The Science of the total environment Apr 3, 2015
The extensive use of radium during the 20th century for industrial, military and pharmaceutical purposes has led to a large number of contaminated legacy sites across Europe and North America. Sites that pose a high risk to the general public can pre...
Soil Europe Environmental Restoration and Remediation North America Hazardous Waste Sites Models, Chemical Artificial Intelligence Radium Radiation Monitoring Algorithms Radioactive Waste
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Size Control in the Nanoprecipitation Process of Stable Iodine (¹²⁷I) Using Microchannel Reactor-Optimization by Artificial Neural Networks.

AAPS PharmSciTech Feb 6, 2015
In this study, nanosuspension of stable iodine ((127)I) was prepared by nanoprecipitation process in microfluidic devices. Then, size of particles was optimized using artificial neural networks (ANNs) modeling. The size of prepared particles was eval...
Technology, Pharmaceutical Neural Networks, Computer Chemical Precipitation Particle Size Temperature Lab-On-A-Chip Devices Dynamic Light Scattering Models, Chemical Nanoparticles Microfluidic Analytical Techniques Iodine Isotopes Surface-Active Agents Nanotechnology Solvents
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