Search results for "Test set"
showing 10 items of 50 documents
Metrological Properties of the Test Setup for Determination Shielding Effectiveness of the Industrial Cable Connectors
2017
Abstract The paper presents results related to assessment of the repeatability and reproducibility of the measurement test setup for determination the relative value of the shielding effectiveness coefficient of the industrial connectors. The construction of the proposed test setup, the measurement method and the procedure for the analysis of measurement results were described. To determine the value of the repeatability and reproducibility coefficient, the two–way analysis of variance was used, which additionally allows for an assessment of the influence of individual sources of variance. The measurements and their analysis were conducted for several frequencies in the range up to 1 GHz. A…
Automatic mass spectra recognition for Ultra High Vacuum systems using multilabel classification
2021
Abstract In Ultra High-Vacuum (UHV) systems it is common to find a mixture of many gases originating from surface outgassing, leaks and permeation that contaminate vacuum chambers and cause issues to reach ultimate pressures. The identification of these contaminants is, in general, done manually by trained technicians from the analysis of mass spectra. This task is time consuming and can lead to misinterpretation or partial understanding of issues. The challenge resides in the rapid identification of these contaminants by using some automatic gas identification technique. This paper explores the automatic and simultaneous identification of 80 molecules, including some of the most commonly p…
A Simple Method to Predict Blood-Brain Barrier Permeability of Drug- Like Compounds Using Classification Trees
2017
Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challenging task; despite the numerous efforts realized to predict/measure BBB passage, they still have several drawbacks. Methods: The prediction of the permeability through the BBB is carried out using classification trees. A large data set of 497 compounds (recently published) is selected to develop the tree model. Results: The best model shows an accuracy higher than 87.6% for training set; the model was also validated using 10-fold cross-validation procedure and through a test set achieving accuracy values of 86.1% and 87.9%, correspondingly. We give a brief explanation, in structural terms, o…
LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs
2019
Abstract Novel 3D protein descriptors based on bilinear, quadratic and linear algebraic maps in R n are proposed. The latter employs the kth 2-tuple (dis) similarity matrix to codify information related to covalent and non-covalent interactions in these biopolymers. The calculation of the inter-amino acid distances is generalized by using several dis-similarity coefficients, where normalization procedures based on the simple stochastic and mutual probability schemes are applied. A new local-fragment approach based on amino acid-types and amino acid-groups is proposed to characterize regions of interest in proteins. Topological and geometric macromolecular cutoffs are defined using local and…
Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-stochastic Linear Indices
2007
The in vitro determination of the permeability through cultured Caco-2 cells is the most often-used in vitro model for drug absorption. In this report, we use the largest data set of measured P(Caco-2), consisting of 157 structurally diverse compounds. Linear discriminant analysis (LDA) was used to obtain quantitative models that discriminate higher absorption compounds from those with moderate-poorer absorption. The best LDA model has an accuracy of 90.58% and 84.21% for training and test set. The percentage of good correlation, in the virtual screening of 241 drugs with the reported values of the percentage of human intestinal absorption (HIA), was greater than 81%. In addition, multiple …
How to assess the risks associated with the usage of a medical device based on predictive modeling: the case of an anemia control model certified as …
2021
Background The successful application of Machine Learning (ML) to many clinical problems can lead to its implementation as medical devices (MD), being important to assess the associated risks. Methods An anemia control model (ACM), certified as MD may face adverse events as the result of wrong predictions that are translated into suggestions of doses of erythropoietic stimulating agents to dialysis patients. Risks are assessed as the combination of severity and probability of a given hazard. While severities are typically assessed by clinicians, probabilities are tightly related to the performance of the predictive model. Results A post-marketing dataset formed by all adult patients registe…
QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
2015
The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom-based quadratic indices are used to codify chemical information for a comprehensive dataset of 2478 compounds having a great structural variability, with 1087 of them being antifungal agents, covering the broadest antifungal mechanisms of action known so far. The NS and SS index-based antifungal activity classification models obtained using linear discriminant analysis (LDA) yield correct classification percentages of 90.73% and 92.47%, respectively, for the training set. Additionally, these models are able to correc…
Comparative study to predict toxic modes of action of phenols from molecular structures.
2013
Quantitative structure-activity relationship models for the prediction of mode of toxic action (MOA) of 221 phenols to the ciliated protozoan Tetrahymena pyriformis using atom-based quadratic indices are reported. The phenols represent a variety of MOAs including polar narcotics, weak acid respiratory uncouplers, pro-electrophiles and soft electrophiles. Linear discriminant analysis (LDA), and four machine learning techniques (ML), namely k-nearest neighbours (k-NN), support vector machine (SVM), classification trees (CTs) and artificial neural networks (ANNs), have been used to develop several models with higher accuracies and predictive capabilities for distinguishing between four MOAs. M…
A novel noise figure and gain test set for microwave devices
2002
A new instrument for the measurement of noise and gain of microwave devices is presented. It differs from the commercial ones in the accomplishment of the gain measurement and is also useful for measuring mismatched devices such as transistors, The instrument is driven via HP-IB by a PC and a user-friendly virtual panel is designed to perform all the required operations. Also included is the possibility of removing the second-stage noise contribution and correcting various sources of error (source ENR variations, temperature variations, etc.). The test set provides a very good accuracy for both matched and mismatched devices, usually limited by source ENR accuracy and step attenuator repeat…
3D DCE-MRI Radiomic Analysis for Malignant Lesion Prediction in Breast Cancer Patients
2022
Rationale and Objectives: To develop and validate a radiomic model, with radiomic features extracted from breast Dynamic Contrast-Enhanced Magnetic Resonance Imaging (DCE-MRI) from a 1.5T scanner, for predicting the malignancy of masses with enhancement. Images were acquired using an 8-channel breast coil in the axial plane. The rationale behind this study is to show the feasibility of a radio-mics-powered model that could be integrated into the clinical practice by exploiting only standard-of-care DCE-MRI with the goal of reducing the required image pre-processing (ie, normalization and quantitative imaging map generation).Materials and Methods: 107 radiomic features were extracted from a …