Search results for: QSAR approach.

Authors: Ponco Iswanto, Mochammad Chasani, Muhammad Hanafi, Iqmal Tahir, Eva Vaulina YD, Harjono, Lestari Solikhati, Winkanda S. Putra, Yayuk Yuliantini

Abstract:

Quantitative Structure-Activity Relationship (QSAR) approach for discovering novel more active Calanone derivative as anti-leukemia compound has been conducted. There are 6 experimental activities of Calanone compounds against leukemia cell L1210 that are used as material of the research. Calculation of theoretical predictors (independent variables) was performed by AM1 semiempirical method. The QSAR equation is determined by Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable and the independent variables are atomic net charges, dipole moment (μ), and coefficient partition of noctanol/ water (Log P). Three novel Calanone derivatives that obtained by this research have higher activity against leukemia cell L1210 than pure Calanone.

Keywords: AM1 semiempirical calculation, Calanone, Principle Component Regression, QSAR approach.

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Authors: Luminita Dumitriu, Cristina Segal, Marian Craciun, Adina Cocu, Lucian P. Georgescu

Abstract:

There are several approaches in trying to solve the Quantitative 1Structure-Activity Relationship (QSAR) problem. These approaches are based either on statistical methods or on predictive data mining. Among the statistical methods, one should consider regression analysis, pattern recognition (such as cluster analysis, factor analysis and principal components analysis) or partial least squares. Predictive data mining techniques use either neural networks, or genetic programming, or neuro-fuzzy knowledge. These approaches have a low explanatory capability or non at all. This paper attempts to establish a new approach in solving QSAR problems using descriptive data mining. This way, the relationship between the chemical properties and the activity of a substance would be comprehensibly modeled.

Keywords: association rules, classification, data mining, Quantitative Structure - Activity Relationship.

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Authors: Madhusudan Purohit, Stephen Philip, Bharathkumar Inturi

Abstract:

In this paper we report the quantitative structure activity relationship of novel bis-triazole derivatives for predicting the activity profile. The full model encompassed a dataset of 46 Bis- triazoles. Tripos Sybyl X 2.0 program was used to conduct CoMSIA QSAR modeling. The Partial Least-Squares (PLS) analysis method was used to conduct statistical analysis and to derive a QSAR model based on the field values of CoMSIA descriptor. The compounds were divided into test and training set. The compounds were evaluated by various CoMSIA parameters to predict the best QSAR model. An optimum numbers of components were first determined separately by cross-validation regression for CoMSIA model, which were then applied in the final analysis. A series of parameters were used for the study and the best fit model was obtained using donor, partition coefficient and steric parameters. The CoMSIA models demonstrated good statistical results with regression coefficient (r²) and the cross-validated coefficient (q²) of 0.575 and 0.830 respectively. The standard error for the predicted model was 0.16322. In the CoMSIA model, the steric descriptors make a marginally larger contribution than the electrostatic descriptors. The finding that the steric descriptor is the largest contributor for the CoMSIA QSAR models is consistent with the observation that more than half of the binding site area is occupied by steric regions.

Keywords: 3D QSAR, CoMSIA, Triazoles.

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Authors: Irene Luque Ruiz, Manuel Urbano Cuadrado, Miguel Ángel Gómez-Nieto

Abstract:

In this paper we study different similarity based approaches for the development of QSAR model devoted to the prediction of activity of antiobesity drugs. Classical similarity approaches are compared regarding to dissimilarity models based on the consideration of the calculation of Euclidean distances between the nonisomorphic fragments extracted in the matching process. Combining the classical similarity and dissimilarity approaches into a new similarity measure, the Approximate Similarity was also studied, and better results were obtained. The application of the proposed method to the development of quantitative structure-activity relationships (QSAR) has provided reliable tools for predicting of inhibitory activity of drugs. Acceptable results were obtained for the models presented here.

Keywords: Graph similarity, Nonisomorphic dissimilarity, Approximate similarity, Drugs activity prediction.

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Authors: Suman Bala, Sunil Kamboj, Vipin Saini

Abstract:

Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4-oxadiazole against Candida albicans and Aspergillus niger using computer assisted multiple regression analysis. The study has shown the better relationship between antifungal activities with respect to various descriptors established by multiple regression analysis. The analysis has shown statistically significant correlation with R² values 0.932 and 0.782 against Candida albicans and Aspergillus niger respectively. These derivatives were further subjected to molecular docking studies to investigate the interactions between the target compounds and amino acid residues present in the active site of glucosamine-6-phosphate synthase. All the synthesized compounds have better docking score as compared to standard fluconazole. Our results could be used for the further design as well as development of optimal and potential antifungal agents.

Keywords: 1, 3, 4-Oxadiazole, QSAR, Multiple linear regression, Docking, Glucosamine-6-Phosphate Synthase.

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Authors: Kozak K, M. Kozak, K. Stapor

Abstract:

The k-nearest neighbors (knn) is a simple but effective method of classification. In this paper we present an extended version of this technique for chemical compounds used in High Throughput Screening, where the distances of the nearest neighbors can be taken into account. Our algorithm uses kernel weight functions as guidance for the process of defining activity in screening data. Proposed kernel weight function aims to combine properties of graphical structure and molecule descriptors of screening compounds. We apply the modified knn method on several experimental data from biological screens. The experimental results confirm the effectiveness of the proposed method.

Keywords: biological screening, kernel methods, KNN, QSAR

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Authors: Irene Luque Ruiz, Manuel Urbano Cuadrado, Miguel Ángel Gómez-Nieto

Abstract:

New graph similarity methods have been proposed in this work with the aim to refining the chemical information extracted from molecules matching. For this purpose, data fusion of the isomorphic and nonisomorphic subgraphs into a new similarity measure, the Approximate Similarity, was carried out by several approaches. The application of the proposed method to the development of quantitative structure-activity relationships (QSAR) has provided reliable tools for predicting several pharmacological parameters: binding of steroids to the globulin-corticosteroid receptor, the activity of benzodiazepine receptor compounds, and the blood brain barrier permeability. Acceptable results were obtained for the models presented here.

Keywords: Graph similarity, Nonisomorphic dissimilarity, Approximate similarity, Drug activity prediction.

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Authors: Mária Stachová, Lukáš Sobíšek

Abstract:

Data mining incorporates a group of statistical methods used to analyze a set of information, or a data set. It operates with models and algorithms, which are powerful tools with the great potential. They can help people to understand the patterns in certain chunk of information so it is obvious that the data mining tools have a wide area of applications. For example in the theoretical chemistry data mining tools can be used to predict moleculeproperties or improve computer-assisted drug design. Classification analysis is one of the major data mining methodologies. The aim of thecontribution is to create a classification model, which would be able to deal with a huge data set with high accuracy. For this purpose logistic regression, Bayesian logistic regression and random forest models were built using R software. TheBayesian logistic regression in Latent GOLD software was created as well. These classification methods belong to supervised learning methods. It was necessary to reduce data matrix dimension before construct models and thus the factor analysis (FA) was used. Those models were applied to predict the biological activity of molecules, potential new drug candidates.

Keywords: data mining, classification, drug design, QSAR

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Authors: Ivaylo I. Atanasov, Evelina N.Pencheva

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This paper presents a mark-up approach to service creation in Next Generation Networks. The approach allows deriving added value from network functions exposed by Parlay/OSA (Open Service Access) interfaces. With OSA interfaces service logic scripts might be executed both on callrelated and call-unrelated events. To illustrate the approach XMLbased language constructions for data and method definitions, flow control, time measuring and supervision and database access are given and an example of OSA application is considered.

Keywords: Service creation, mark-up approach.

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Authors: Yu-Jen Chang, Yun Chen, Hei-Lam Wong

Abstract:

The Economic Lot Scheduling Problem (ELSP) is a valuable mathematical model that can support decision-makers to make scheduling decisions. The basic period approach is effective for solving the ELSP. The assumption for applying the basic period approach is that a product must use its maximum production rate to be produced. However, a product can lower its production rate to reduce the average total cost when a facility has extra idle time. The past researches discussed how a product adjusts its production rate under the common cycle approach. To the best of our knowledge, no studies have addressed how a product lowers its production rate under the basic period approach. This research is the first paper to discuss this topic. The research develops a simple fixed rate approach that adjusts the production rate of a product under the basic period approach to solve the ELSP. Our numerical example shows our approach can find a better solution than the traditional basic period approach. Our mathematical model that applies the fixed rate approach under the basic period approach can serve as a reference for other related researches.

Keywords: Economic Lot, Basic Period, Genetic Algorithm, Fixed Rate.

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Authors: Jingyu Hou

Abstract:

This paper proposes a new teaching and learning approach-project and module based teaching and learning (PMBTL). The PMBTL approach incorporates the merits of project/problem based and module based learning methods, and overcomes the limitations of these methods. The correlation between teaching, learning, practice and assessment is emphasized in this approach, and new methods have been proposed accordingly. The distinct features of these new methods differentiate the PMBTL approach from conventional teaching approaches. Evaluation of this approach on practical teaching and learning activities demonstrates the effectiveness and stability of the approach in improving the performance and quality of teaching and learning. The approach proposed in this paper is also intuitive to the design of other teaching units. 

Keywords: Computer science education, project and module based, software engineering.

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Authors: A. Melouah, H. Merouani

Abstract:

A new Markovianity approach is introduced in this paper. This approach reduces the response time of classic Markov Random Fields approach. First, one region is determinated by a clustering technique. Then, this region is excluded from the study. The remaining pixel form the study zone and they are selected for a Markovianity segmentation task. With Selective Markovianity approach, segmentation process is faster than classic one.

Keywords: Markovianity, response time, segmentation, study zone.

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Authors: Y. Tiamaz, N. Souissi

Abstract:

The purpose of this paper is to present a classification of Lean models which aims to capture all the concepts related to this approach and thus facilitate its implementation. This classification allows the identification of the most relevant models according to several dimensions. From this perspective, we present a review and an analysis of Lean models literature and we propose dimensions for the classification of the current proposals while respecting among others the axes of the Lean approach, the maturity of the models as well as their application domains. This classification allowed us to conclude that researchers essentially consider the Lean approach as a toolbox also they design their models to solve problems related to a specific environment. Since Lean approach is no longer intended only for the automotive sector where it was invented, but to all fields (IT, Hospital, ...), we consider that this approach requires a generic model that is capable of being implemented in all areas.

Keywords: Lean approach, lean models, classification, dimensions, holistic view.

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Authors: Jebari Chaker, Ounelli Habib

Abstract:

In this paper we propose a new approach for flexible document categorization according to the document type or genre instead of topic. Our approach implements two homogenous classifiers: contextual classifier and logical classifier. The contextual classifier is based on the document URL, whereas, the logical classifier use the logical structure of the document to perform the categorization. The final categorization is obtained by combining contextual and logical categorizations. In our approach, each document is assigned to all predefined categories with different membership degrees. Our experiments demonstrate that our approach is best than other genre categorization approaches.

Keywords: Categorization, combination, flexible, logicalstructure, genre, category, URL.

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Authors: Wang Xingbo

Abstract:

Computation of determinant in the form |I-X| is primary and fundamental because it can help to compute many other determinants. This article puts forward a time-reducible approach to compute determinant |I-X|. The approach is derived from the Newton’s identity and its time complexity is no more than that to compute the eigenvalues of the square matrix X. Mathematical deductions and numerical example are presented in detail for the approach. By comparison with classical approaches the new approach is proved to be superior to the classical ones and it can naturally reduce the computational time with the improvement of efficiency to compute eigenvalues of the square matrix.

Keywords: Algorithm, determinant, computation, eigenvalue, time complexity.

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Authors: Mohammad H. Almomani, Rosmanjawati Abdul Rahman

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In this paper, we consider the effect of the initial sample size on the performance of a sequential approach that used in selecting a good enough simulated system, when the number of alternatives is very large. We implement a sequential approach on M=M=1 queuing system under some parameter settings, with a different choice of the initial sample sizes to explore the impacts on the performance of this approach. The results show that the choice of the initial sample size does affect the performance of our selection approach.

Keywords: Ranking and Selection, Ordinal Optimization, Optimal Computing Budget Allocation, Subset Selection, Indifference-Zone, Initial Sample Size.

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Authors: Jebari Chaker, Ounalli Habib

Abstract:

This paper presents a new approach for automatic document categorization. Exploiting the logical structure of the document, our approach assigns a HTML document to one or more categories (thesis, paper, call for papers, email, ...). Using a set of training documents, our approach generates a set of rules used to categorize new documents. The approach flexibility is carried out with rule weight association representing your importance in the discrimination between possible categories. This weight is dynamically modified at each new document categorization. The experimentation of the proposed approach provides satisfactory results.

Keywords: categorization rule, document categorization, flexible categorization, logical structure.

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Authors: Tsuyoshi Okita, Tatsuya Niwa

Abstract:

For a given specific problem an efficient algorithm has been the matter of study. However, an alternative approach orthogonal to this approach comes out, which is called a reduction. In general for a given specific problem this reduction approach studies how to convert an original problem into subproblems. This paper proposes a formal modeling language to support this reduction approach. We show three examples from the wide area of learning problems. The benefit is a fast prototyping of algorithms for a given new problem.

Keywords: Formal language, statistical inference problem, reduction.

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Authors: B. Glumac, Q. Han, W. Schaefer

Abstract:

Purpose of this paper is two-folded. At first it explains the major problems that are causing stagnation in brownfield redevelopment. In addition, these problems given the context of the present multi-actor built environment are becoming more complex to observe. Therefore, this paper suggests also a prospective decisionmaking approach that is the most appropriate to observe and react on the given stagnation problems. Such an approach should be regarded as prescriptive-interactive decision-making approach, a barely established branch. This approach should offer models that have prescriptive as well as an interactive component enabling them to successfully cope with the multi-actor environment. Overall, this paper provides up-to-date insight on the brownfield stagnation by gradually introducing the nowadays major problems and offers a prospective decision-making approach how these problems could be tackled.

Keywords: BR, decision-making approach, stagnation, the Netherlands.

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Authors: S. Soommat, S. Patamatamkul, T. Prempridi, M. Sritulyachot, P. Ineure, S. Yimman

Abstract:

Currently, slider process of Hard Disk Drive Industry become more complex, defective diagnosis for yield improvement becomes more complicated and time-consumed. Manufacturing data analysis with data mining approach is widely used for solving that problem. The existing mining approach from combining of the KMean clustering, the machine oriented Kruskal-Wallis test and the multivariate chart were applied for defective diagnosis but it is still be a semiautomatic diagnosis system. This article aims to modify an algorithm to support an automatic decision for the existing approach. Based on the research framework, the new approach can do an automatic diagnosis and help engineer to find out the defective factors faster than the existing approach about 50%.

Keywords: Slider process, Defective diagnosis and Data mining.

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Authors: Didier Casner, Jean Renaud, Remy Houssin, Dominique Knittel

Abstract:

In this paper, a novel approach for the multidisciplinary design optimization (MDO) of complex mechatronic systems. This approach, which is a part of a global project aiming to include the MDO aspect inside an innovative design process. As a first step, the paper considers the MDO as a redesign approach which is limited to the parametric optimization. After defining and introducing the different keywords, the proposed method which is based on the V-Model which is commonly used in mechatronics.

Keywords: mechatronics, Multidisciplinary Design Optimization (MDO), multiobjective optimization, engineering design.

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Authors: E. Ramaraj, A. Padmapriya

Abstract:

In large Internet backbones, Service Providers typically have to explicitly manage the traffic flows in order to optimize the use of network resources. This process is often referred to as Traffic Engineering (TE). Common objectives of traffic engineering include balance traffic distribution across the network and avoiding congestion hot spots. Raj P H and SVK Raja designed the Bayesian network approach to identify congestion hors pots in MPLS. In this approach for every node in the network the Conditional Probability Distribution (CPD) is specified. Based on the CPD the congestion hot spots are identified. Then the traffic can be distributed so that no link in the network is either over utilized or under utilized. Although the Bayesian network approach has been implemented in operational networks, it has a number of well known scaling issues. This paper proposes a new approach, which we call the Pragati (means Progress) Node Popularity (PNP) approach to identify the congestion hot spots with the network topology alone. In the new Pragati Node Popularity approach, IP routing runs natively over the physical topology rather than depending on the CPD of each node as in Bayesian network. We first illustrate our approach with a simple network, then present a formal analysis of the Pragati Node Popularity approach. Our PNP approach shows that for any given network of Bayesian approach, it exactly identifies the same result with minimum efforts. We further extend the result to a more generic one: for any network topology and even though the network is loopy. A theoretical insight of our result is that the optimal routing is always shortest path routing with respect to some considerations of hot spots in the networks.

Keywords: Conditional Probability Distribution, Congestion hotspots, Operational Networks, Traffic Engineering.

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Authors: Jamal Fathi Abu Hasna

Abstract:

There are two common methodologies to verify signatures: the functional approach and the parametric approach. This paper presents a new approach for dynamic handwritten signature verification (HSV) using the Neural Network with verification by the Conjugate Gradient Neural Network (NN). It is yet another avenue in the approach to HSV that is found to produce excellent results when compared with other methods of dynamic. Experimental results show the system is insensitive to the order of base-classifiers and gets a high verification ratio.

Keywords: Signature Verification, MATLAB Software, Conjugate Gradient, Segmentation, Skilled Forgery, and Genuine.

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Authors: Victoria Konidari, Yvan Abernot

Abstract:

This paper seeks to explore the actual classroom setting, to examine its role for students- learning, and attitude in the class. It presents a theoretical approach of the classroom as system to be explored and examines the concrete reality of Greek secondary education students, under the light of the above approach. Based on the findings of a quantitative and qualitative research, authors propose a rather ontological approach of the classroom and underline what the key-elements for such approach should be. The paper explores extensively the theoretical dimensions for the change of paradigm required and addresses the new issues to be considered.

Keywords: Group, class, collective subject, field, temporality, ontology.

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Authors: K.V. Sridhar, Varun Gunnala, K.S.R Krishna Prasad

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In this paper three basic approaches and different methods under each of them for extracting region of interest (ROI) from stationary images are explored. The results obtained for each of the proposed methods are shown, and it is demonstrated where each method outperforms the other. Two main problems in ROI extraction: the channel selection problem and the saliency reversal problem are discussed and how best these two are addressed by various methods is also seen. The basic approaches are 1) Saliency based approach 2) Wavelet based approach 3) Clustering based approach. The saliency approach performs well on images containing objects of high saturation and brightness. The wavelet based approach performs well on natural scene images that contain regions of distinct textures. The mean shift clustering approach partitions the image into regions according to the density distribution of pixel intensities. The experimental results of various methodologies show that each technique performs at different acceptable levels for various types of images.

Keywords: clustering, ROI, saliency, wavelets.

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Authors: Zehra Sultan

Abstract:

The study is based on the Task-based Language Teaching (TBLT) approach which is found to be very effective in the EFL/ESL classroom. This approach engages learners to acquire the usage of authentic language skills by interacting with the real world through a sequence of pedagogical tasks. The use of technology enhances the effectiveness of this approach. This study throws light on the historical background of TBLT, and its efficacy in the EFL /ESL classroom. In addition, this study precisely talks about the implementation of this approach in the General Foundation Program (GFP) of Muscat College, Oman. It furnishes the list of the pedagogical tasks embedded in the language curriculum of the GFP which are skillfully allied to the College graduate attributes. Moreover, the study also discusses the challenges pertaining to this approach from the point of view of teachers, students and its classroom application. Additionally, the operational success of this methodology is gauged through formative assessments of the GFP which is apparent in the students’ progress.

Keywords: Task-based language teaching, authentic language, communicative approach, real world activities, ESL/EFL activities.

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Authors: E. Heikkilä

Abstract:

The paper discusses European Lifelong Learning policy in the European enlargement to the Balkan. The European Lifelong Learning policy with Human Capital approach is researched in the country case of Macedonia. The paper argues that Human Capital approach focusing on instrumental and economic importance of learning for employability and economic growth needs to be complemented with Capability Approach for intrinsic and noneconomic needs of learning among the ethnic minorities. The paper identifies two dimensions of importance – minority languages and civic education – that the Capability Approach may develop to guarantee equal opportunities to all to benefit from European educational and lifelong learning development and to build an inclusive and socially just democracy in Macedonia.

Keywords: Capability approach, European lifelong learning, human capital theory.

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Authors: Saeed Delara, Kendra MacKay

Abstract:

Varying methodologies are considered for pile design for both Russian and Western approaches. Although both approaches rely on toe and side frictional resistances, different calculation methods are proposed to estimate pile capacity. The Western approach relies on compactness (internal friction angle) of soil for cohesionless soils and undrained shear strength for cohesive soils. The Russian approach relies on grain size for cohesionless soils and liquidity index for cohesive soils. Though most recommended methods in the Western approaches are relatively simple methods to predict pile settlement, the Russian approach provides a detailed method to estimate single pile and pile group settlement. Details to calculate pile axial capacity and settlement using the Russian and Western approaches are discussed and compared against field test results.

Keywords: Pile capacity, pile settlement, Russian approach, western approach.

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Authors: Hsiang-Wen Tang, Cheng-Ying Lo

Abstract:

In this study, the static behavior of super elliptical Winkler plate is analyzed by applying the double side approach method. The lack of information about super elliptical Winkler plates is the motivation of this study and we use the double side approach method to solve this problem because of its superior ability on efficiently treating problems with complex boundary shape. The double side approach method has the advantages of high accuracy, easy calculation procedure and less calculation load required. Most important of all, it can give the error bound of the approximate solution. The numerical results not only show that the double side approach method works well on this problem but also provide us the knowledge of static behavior of super elliptical Winkler plate in practical use.

Keywords: Super elliptical Winkler Plate, double side approach method, error bound.

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Authors: A. Izadbakhsh, M. M. Fateh

Abstract:

A model-free robust control (MFRC) approach is proposed for position control of robot manipulators in the state space. The control approach is verified analytically to be robust subject to uncertainties including external disturbances, unmodeled dynamics, and parametric uncertainties. There is a high flexibility to work on different systems including actuators by the use of the proposed control approach. The proposed control approach can guarantee the robustness of control system. A PUMA 560 robot driven by geared permanent magnet dc motors is simulated. The simulation results show a satisfactory performance for control system under technical specifications. KeywordsModel-free, robust control, position control, PUMA 560.

Keywords: Model-free, robust control, position control, PUMA 560.

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