Search results for "Pattern"
showing 10 items of 4203 documents
Optimizing self-organizing timbre maps: Two approaches
1997
The effect of using different auditory images and distance metrics on the final configuration of a self-organized timbre map is examined by comparing distance matrices obtained from simulations with a similarity rating matrix, obtained using the same set of stimuli as in the simulations. Two approaches are described. In the static approach, each stimulus is represented as a single multi-component vector. Gradient images, which are intended to represent idealizations of physiological gradient maps in the auditory pathway, are constructed. The optimal auditory image and distance metric, with respect to the similarity rating data, are searched using the gradient method. In the dynamic approach…
A method for extracting subspace of deterministic sources from EEG data
2008
In this paper, an algorithm for separating linear subspaces of time-locked brain responses and other noise sources in multichannel electroencephalography data is proposed. The search criterion used by method discriminates time-locked brain components and noise components on the basis of the assumed deterministic behavior that the time-locked brain sources obey. The comprehensive derivation of the method is given together with the description and the analysis of the results of the method's application to simulated and real EEG data sets. The possibilities of improving the results are also discussed.
Nonlinear dynamics of semiflexible magnetic filaments in an ac magnetic field
2006
Flexible spontaneously magnetized filaments exist in the living world (magnetotactic bacteria) and arise in magnetic colloids with large magnetodipolar interaction parameter. We demonstrate that these filaments possess variety of novel nonlinear phenomena in an ac magnetic field: orientation of the filament in the direction perpendicular to the field and the development of the oscillating U-like shapes, which presumably can lead to the formation of rings of magnetic filaments. It is found that these phenomena are determined by the development of the localized boundary modes of the filament deformation. We have illustrated by qualitative estimates that the phenomena found may be useful for i…
ChemInform Abstract: Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions.
2010
The molecular topology model and discriminant analysis have been applied to the prediction and QSAR interpretation of some pharmacological properties of hypolipaemic drugs using multivariable regre...
Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions
2000
The molecular topology model and discriminant analysis have been applied to the prediction and QSAR interpretation of some pharmacological properties of hypolipaemic drugs using multivariable regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies done on the selected prediction models confirmed the goodness of the fits. The method used for hypolipaemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and design of new hypolip…
Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices
2012
In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 fo…
Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity.
2013
The concept of molecular similarity is one of the most central in the fields of predictive toxicology and quantitative structure-activity relationship (QSAR) research. Many toxicological responses result from a multimechanistic process and, consequently, structural diversity among the active compounds is likely. Combining this knowledge, we introduce similarity boosted QSAR modeling, where we calculate molecular descriptors using similarities with respect to representative reference compounds to aid a statistical learning algorithm in distinguishing between different structural classes. We present three approaches for the selection of reference compounds, one by literature search and two by…
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices
2001
The molecular topology model and discriminant analysis have been applied to the prediction of some pharmacological properties of hypoglycemic drugs using multiple regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies performed on the selected prediction models confirmed the goodness of the fits. The method used for hypoglycemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new hypoglycemic agents, and we …
Single-input perturbative control of a quantum symmetric rotor
2022
We consider the Schr\"odinger partial differential equation of a rotating symmetric rigid molecule (symmetric rotor) driven by a z-linearly polarized electric field, as prototype of degenerate infinite-dimensional bilinear control system. By introducing an abstract perturbative criterium, we classify its simultaneous approximate controllability; based on this insight, we numerically perform an orientational selective transfer of rotational population.
Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical I…
2018
The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms. The main focus is on computed rotational constants for which two statistical analyses have been carried out. A first benchmark study concerns sulfur-bearing species and involves 15 molecules (for a total of 74 isotopologues). By comparing 15 different computational approaches, all of them based on the coupled-cluster singles and doubles approach (CCSD) augmented by a perturbative treatment of triple excitations, CCSD(T), we have analyzed the effects on computed rotational constants due to (i) extrapolation to the complete basis-set limit, (ii) …