Search results for "NEURAL NETWORK"
showing 10 items of 1385 documents
<strong>Machine Learning and Atom-Based Quadratic Indices for Proteasome Inhibition Prediction </strong>
2015
The atom-based quadratic indices are used in this work together with some machine learning techniques that includes: support vector machine, artificial neural network, random forest and k-nearest neighbor. This methodology is used for the development of two quantitative structure-activity relationship (QSAR) studies for the prediction of proteasome inhibition. A first set consisting of active and non-active classes was predicted with model performances above 85% and 80% in training and validation series, respectively. These results provided new approaches on proteasome inhibitor identification encouraged by virtual screenings procedures. .
Predictive modeling of aryl hydrocarbon receptor (AhR) agonism
2020
Abstract The aryl hydrocarbon receptor (AhR) plays a key role in the regulation of gene expression in metabolic machinery and detoxification systems. In the recent years, this receptor has attracted interest as a therapeutic target for immunological, oncogenic and inflammatory conditions. In the present report, in silico and in vitro approaches were combined to study the activation of the AhR. To this end, a large database of chemical compounds with known AhR agonistic activity was employed to build 5 classifiers based on the Adaboost (AdB), Gradient Boosting (GB), Random Forest (RF), Multilayer Perceptron (MLP) and Support Vector Machine (SVM) algorithms, respectively. The built classifier…
Combined use of PCA and QSAR/QSPR to predict the drugs mechanism of action. An application to the NCI ACAM Database
2009
During the years the National Cancer Institute (NCI) accumulated an enormous amount of information through the application of a complex protocol of drugs screening involving several tumor cell lines, grouped into panels according to the disease class. The Anti-cancer Agent Mechanism (ACAM) database is a set of 122 compounds with anti-cancer activity and a reasonably well known mechanism of action, for which are available drug screening data that measure their ability to inhibit growth of a panel of 60 human tumor lines, explicitly designed as a training set for neural network and multivariate analysis. The aim of this work is to adapt a methodology (previously developed for the analysis of …
Using neural networks for (13)c NMR chemical shift prediction-comparison with traditional methods.
2002
Abstract Interpretation of 13 C chemical shifts is essential for structure elucidation of organic molecules by NMR. In this article, we present an improved neural network approach and compare its performance to that of commonly used approaches. Specifically, our recently proposed neural network ( J. Chem. Inf. Comput. Sci. 2000, 40, 1169–1176) is improved by introducing an extended hybrid numerical description of the carbon atom environment, resulting in a standard deviation (std. dev.) of 2.4 ppm for an independent test data set of ∼42,500 carbons. Thus, this neural network allows fast and accurate 13 C NMR chemical shift prediction without the necessity of access to molecule or fragment d…
Phase transition of light on complex quantum networks
2012
Recent advances in quantum optics and atomic physics allow for an unprecedented level of control over light-matter interactions, which can be exploited to investigate new physical phenomena. In this work we are interested in the role played by the topology of quantum networks describing coupled optical cavities and local atomic degrees of freedom. In particular, using a mean-field approximation, we study the phase diagram of the Jaynes-Cummings-Hubbard model on complex networks topologies, and we characterize the transition between a Mott-like phase of localized polaritons and a superfluid phase. We found that, for complex topologies, the phase diagram is non-trivial and well defined in the…
Ultrametric Vs. Quantum Query Algorithms
2014
Ultrametric algorithms are similar to probabilistic algorithms but they describe the degree of indeterminism by p-adic numbers instead of real numbers. This paper introduces the notion of ultrametric query algorithms and shows an example of advantages of ultrametric query algorithms over deterministic, probabilistic and quantum query algorithms.
Classification of the hadronic decays of the Z$^0$ into b and c quark pairs using a neural network
1992
A classifier based on a feed-forward neural network has been used for separating a sample of about 123 500 selected hadronic decays of the Z 0 , collected by DELPHI during 1991, into three classes according to the flavour of the original quark pair: u u +d d +s s (unresolved), c c and b b . The classification has been used to compute the partial widths of the Z 0 into b and c quark pairs. This gave Γ c c /Γ h = 0.151 ± 0.008 ( stat. ) ± 0.041 ( syst. ) , Γ b b /Γ h = 0.232±0.005 ( stat. )±0.017 ( syst. ) .
Thermodynamic predictions of the formation of chalcogenide glasses
1985
The understanding of glass forming ability requires quantitative information on the stable and metastable phase equilibria of binary and multicomponent systems, particularly as a function of composition and temperature. This paper discusses the success of the use of Gibbs free energy curves for the supercooled liquid relative to the stable crystalline phases to describe glass forming ability. Applications are reported for the systems GeSe2-Se, Sb2Se3-Se and GeSe2-Sb2Se3 for which experimental minimal quenching rates are available. A strongly associated regular solution model for the liquid phase gives a predicted behaviour consistent with experimental data. The method is intended to apply t…
Bus Speed Estimation By Neural Networks To Improve The Automatic Fleet Management
2007
In the urban areas, public transport service interacts with the private mobility. Moreover, on each link of the urban public transport network, the bus speed is affected by a high variability over time. It depends on the congestion level and the presence of bus way or no. The scheduling reliability of the public transport service is crucial to increase attractiveness against private car use. A comparison between a Radial Basis Function network (RBF) and Multi layer Merceptron (MLP) was carried out to estimate the average speed, analysing the dynamic bus location data achieved by an AVMS (Automatic Vehicle Monitoring System). Collected data concern bus location, geometrical parameters and tr…
Application of learning pallets for real-time scheduling by the use of radial basis function network
2013
The expansion of the scope and scale of products in the current business environments causes a continuous increase in complexity of logistics activities. In order to deal with this challenge in planning and control of logistics activities, several solutions have been introduced. One of the most latest one is the application of autonomy. The paradigm of autonomy in inbound logistics, can be reflected in decisions for real-time scheduling and control of material flows. Integration of autonomous control with material carrier objects can realize the expected advantages of this alternative into shop-floors. Since pallets (bins, fixtures, etc.) are some common used carrier objects in logistics, t…