Search results for "Machine"
showing 10 items of 2592 documents
Molecular topology as a novel approach for drug discovery
2012
Molecular topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. One key part of MT is that, in the process of drug design/discovery, there is no need for an explicit knowledge of a drug's mechanism of action unlike other drug discovery methods.In this review, the authors introduce the topic by explaining briefly the most common methodology used today in drug design/discovery and address the most important concepts of MT and the methodology followed (QSAR equations, LDA, etc.). Furthermore, the significant results achieved, from this approach, are outlined and discussed.The results outlined herein can be explained by considering that MT r…
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…
<strong>Predicting Proteasome Inhibition using Atomic Weighted Vector and Machine Learning</strong>
2018
Ubiquitin/Proteasome System (UPS) is a highly regulated mechanism of intracellular protein degradation and turnover. Through the concerted actions of a series of enzymes, proteins are marked for proteasomal degradation by being linked to the polypeptide co-factor, ubiquitin. The UPS participates in a wide array of biological functions such as antigen presentation, regulation of gene transcription and the cell cycle, and activation of NF-κB. Some researchers have applied QSAR method and machine learning in the study of proteasome inhibition (EC50(µmol/L)), such as: the analysis of proteasome inhibition prediction, in the prediction of multi-target inhibitors of UPP and in the prediction of p…
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 …
Potential and limitations of quantum extreme learning machines
2023
Quantum reservoir computers (QRC) and quantum extreme learning machines (QELM) aim to efficiently post-process the outcome of fixed -- generally uncalibrated -- quantum devices to solve tasks such as the estimation of the properties of quantum states. The characterisation of their potential and limitations, which is currently lacking, will enable the full deployment of such approaches to problems of system identification, device performance optimization, and state or process reconstruction. We present a framework to model QRCs and QELMs, showing that they can be concisely described via single effective measurements, and provide an explicit characterisation of the information exactly retriev…
Looking for magnetic monopoles at LHC with diphoton events
2012
Magnetic monopoles have been a subject of interest since Dirac established the relation between the existence of monopoles and charge quantization. The intense experimental search carried thus far has not met with success. The Large Hadron Collider is reaching energies never achieved before allowing the search for exotic particles in the TeV mass range. In a continuing effort to discover these rare particles we propose here other ways to detect them. We study the observability of monopoles and monopolium, a monopole-antimonopole bound state, at the Large Hadron Collider in the $\gamma \gamma$ channel for monopole masses in the range 500-1000 GeV. We conclude that LHC is an ideal machine to …
A NEURAL NETWORK PRIMER
1994
Neural networks are composed of basic units somewhat analogous to neurons. These units are linked to each other by connections whose strength is modifiable as a result of a learning process or algorithm. Each of these units integrates independently (in paral lel) the information provided by its synapses in order to evaluate its state of activation. The unit response is then a linear or nonlinear function of its activation. Linear algebra concepts are used, in general, to analyze linear units, with eigenvectors and eigenvalues being the core concepts involved. This analysis makes clear the strong similarity between linear neural networks and the general linear model developed by statisticia…
Closed-Form Expressions for Global and Local Interpretation of Tsetlin Machines
2021
Tsetlin Machines (TMs) capture patterns using conjunctive clauses in propositional logic, thus facilitating interpretation. However, recent TM-based approaches mainly rely on inspecting the full range of clauses individually. Such inspection does not necessarily scale to complex prediction problems that require a large number of clauses. In this paper, we propose closed-form expressions for understanding why a TM model makes a specific prediction (local interpretability). Additionally, the expressions capture the most important features of the model overall (global interpretability). We further introduce expressions for measuring the importance of feature value ranges for continuous feature…
Multidimensional Model Design using Data Mining: A Rapid Prototyping Methodology
2017
[Departement_IRSTEA]Ecotechnologies [TR1_IRSTEA]MOTIVE; International audience; Designing and building a Data Warehouse (DW), and associated OLAP cubes, are long processes, during which decision-maker requirements play an important role. But decision-makers are not OLAP experts and can find it difficult to deal with the concepts behind DW and OLAP. To support DW design in this context, we propose: (i) a new rapid prototyping methodology, integrating two different DM algorithms, to define dimension hierarchies according to decision-maker knowledge; (ii) a complete UML Profile, to define a DW schema that integrates both the DM algorithms; (iii) a mapping process to transform multidimensional …
Dynamic Economic Load Dispatch using Levenberg Marquardt Algorithm
2018
Abstract Economic Load Dispatch (ELD) is a very important feature of power system network. This work proposes the novel approach which considers the constraint of ramp rate limit (RRL) to solve the ELD problem. It build up the time varying dynamic economic load dispatch in which load dispatching is calculated for each specified time interval, first it is tested with conventional lambda iteration technique and then the outcomes are used to train artificial neural network (ANN) it is based on Levenberg Marquardt algorithm (LMA).As compared with any other ANN method, the Levenberg Marquardt algorithm based dynamic economic load dispatch is more swift and precise. The propose algorithm is teste…