Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1769

Search results for: molecular descriptor

1769 Computing Some Topological Descriptors of Single-Walled Carbon Nanotubes

Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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1768 Fused Structure and Texture (FST) Features for Improved Pedestrian Detection

Authors: Hussin K. Ragb, Vijayan K. Asari

Abstract:

In this paper, we present a pedestrian detection descriptor called Fused Structure and Texture (FST) features based on the combination of the local phase information with the texture features. Since the phase of the signal conveys more structural information than the magnitude, the phase congruency concept is used to capture the structural features. On the other hand, the Center-Symmetric Local Binary Pattern (CSLBP) approach is used to capture the texture information of the image. The dimension less quantity of the phase congruency and the robustness of the CSLBP operator on the flat images, as well as the blur and illumination changes, lead the proposed descriptor to be more robust and less sensitive to the light variations. The proposed descriptor can be formed by extracting the phase congruency and the CSLBP values of each pixel of the image with respect to its neighborhood. The histogram of the oriented phase and the histogram of the CSLBP values for the local regions in the image are computed and concatenated to construct the FST descriptor. Several experiments were conducted on INRIA and the low resolution DaimlerChrysler datasets to evaluate the detection performance of the pedestrian detection system that is based on the FST descriptor. A linear Support Vector Machine (SVM) is used to train the pedestrian classifier. These experiments showed that the proposed FST descriptor has better detection performance over a set of state of the art feature extraction methodologies.

Keywords: pedestrian detection, phase congruency, local phase, LBP features, CSLBP features, FST descriptor

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1767 A New 3D Shape Descriptor Based on Multi-Resolution and Multi-Block CS-LBP

Authors: Nihad Karim Chowdhury, Mohammad Sanaullah Chowdhury, Muhammed Jamshed Alam Patwary, Rubel Biswas

Abstract:

In content-based 3D shape retrieval system, achieving high search performance has become an important research problem. A challenging aspect of this problem is to find an effective shape descriptor which can discriminate similar shapes adequately. To address this problem, we propose a new shape descriptor for 3D shape models by combining multi-resolution with multi-block center-symmetric local binary pattern operator. Given an arbitrary 3D shape, we first apply pose normalization, and generate a set of multi-viewed 2D rendered images. Second, we apply Gaussian multi-resolution filter to generate several levels of images from each of 2D rendered image. Then, overlapped sub-images are computed for each image level of a multi-resolution image. Our unique multi-block CS-LBP comes next. It allows the center to be composed of m-by-n rectangular pixels, instead of a single pixel. This process is repeated for all the 2D rendered images, derived from both ‘depth-buffer’ and ‘silhouette’ rendering. Finally, we concatenate all the features vectors into one dimensional histogram as our proposed 3D shape descriptor. Through several experiments, we demonstrate that our proposed 3D shape descriptor outperform the previous methods by using a benchmark dataset.

Keywords: 3D shape retrieval, 3D shape descriptor, CS-LBP, overlapped sub-images

Procedia PDF Downloads 362
1766 3D Objects Indexing Using Spherical Harmonic for Optimum Measurement Similarity

Authors: S. Hellam, Y. Oulahrir, F. El Mounchid, A. Sadiq, S. Mbarki

Abstract:

In this paper, we propose a method for three-dimensional (3-D)-model indexing based on defining a new descriptor, which we call new descriptor using spherical harmonics. The purpose of the method is to minimize, the processing time on the database of objects models and the searching time of similar objects to request object. Firstly we start by defining the new descriptor using a new division of 3-D object in a sphere. Then we define a new distance which will be used in the search for similar objects in the database.

Keywords: 3D indexation, spherical harmonic, similarity of 3D objects, measurement similarity

Procedia PDF Downloads 348
1765 QSAR Modeling of Germination Activity of a Series of 5-(4-Substituent-Phenoxy)-3-Methylfuran-2(5H)-One Derivatives with Potential of Strigolactone Mimics toward Striga hermonthica

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

Abstract:

The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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1764 Enhanced Face Recognition with Daisy Descriptors Using 1BT Based Registration

Authors: Sevil Igit, Merve Meric, Sarp Erturk

Abstract:

In this paper, it is proposed to improve Daisy descriptor based face recognition using a novel One-Bit Transform (1BT) based pre-registration approach. The 1BT based pre-registration procedure is fast and has low computational complexity. It is shown that the face recognition accuracy is improved with the proposed approach. The proposed approach can facilitate highly accurate face recognition using DAISY descriptor with simple matching and thereby facilitate a low-complexity approach.

Keywords: face recognition, Daisy descriptor, One-Bit Transform, image registration

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1763 Diversity Indices as a Tool for Evaluating Quality of Water Ways

Authors: Khadra Ahmed, Khaled Kheireldin

Abstract:

In this paper, we present a pedestrian detection descriptor called Fused Structure and Texture (FST) features based on the combination of the local phase information with the texture features. Since the phase of the signal conveys more structural information than the magnitude, the phase congruency concept is used to capture the structural features. On the other hand, the Center-Symmetric Local Binary Pattern (CSLBP) approach is used to capture the texture information of the image. The dimension less quantity of the phase congruency and the robustness of the CSLBP operator on the flat images, as well as the blur and illumination changes, lead the proposed descriptor to be more robust and less sensitive to the light variations. The proposed descriptor can be formed by extracting the phase congruency and the CSLBP values of each pixel of the image with respect to its neighborhood. The histogram of the oriented phase and the histogram of the CSLBP values for the local regions in the image are computed and concatenated to construct the FST descriptor. Several experiments were conducted on INRIA and the low resolution DaimlerChrysler datasets to evaluate the detection performance of the pedestrian detection system that is based on the FST descriptor. A linear Support Vector Machine (SVM) is used to train the pedestrian classifier. These experiments showed that the proposed FST descriptor has better detection performance over a set of state of the art feature extraction methodologies.

Keywords: planktons, diversity indices, water quality index, water ways

Procedia PDF Downloads 447
1762 A Biologically Inspired Approach to Automatic Classification of Textile Fabric Prints Based On Both Texture and Colour Information

Authors: Babar Khan, Wang Zhijie

Abstract:

Machine Vision has been playing a significant role in Industrial Automation, to imitate the wide variety of human functions, providing improved safety, reduced labour cost, the elimination of human error and/or subjective judgments, and the creation of timely statistical product data. Despite the intensive research, there have not been any attempts to classify fabric prints based on printed texture and colour, most of the researches so far encompasses only black and white or grey scale images. We proposed a biologically inspired processing architecture to classify fabrics w.r.t. the fabric print texture and colour. We created a texture descriptor based on the HMAX model for machine vision, and incorporated colour descriptor based on opponent colour channels simulating the single opponent and double opponent neuronal function of the brain. We found that our algorithm not only outperformed the original HMAX algorithm on classification of fabric print texture and colour, but we also achieved a recognition accuracy of 85-100% on different colour and different texture fabric.

Keywords: automatic classification, texture descriptor, colour descriptor, opponent colour channel

Procedia PDF Downloads 412
1761 Global Based Histogram for 3D Object Recognition

Authors: Somar Boubou, Tatsuo Narikiyo, Michihiro Kawanishi

Abstract:

In this work, we address the problem of 3D object recognition with depth sensors such as Kinect or Structure sensor. Compared with traditional approaches based on local descriptors, which depends on local information around the object key points, we propose a global features based descriptor. Proposed descriptor, which we name as Differential Histogram of Normal Vectors (DHONV), is designed particularly to capture the surface geometric characteristics of the 3D objects represented by depth images. We describe the 3D surface of an object in each frame using a 2D spatial histogram capturing the normalized distribution of differential angles of the surface normal vectors. The object recognition experiments on the benchmark RGB-D object dataset and a self-collected dataset show that our proposed descriptor outperforms two others descriptors based on spin-images and histogram of normal vectors with linear-SVM classifier.

Keywords: vision in control, robotics, histogram, differential histogram of normal vectors

Procedia PDF Downloads 194
1760 Enhancement Dynamic Cars Detection Based on Optimized HOG Descriptor

Authors: Mansouri Nabila, Ben Jemaa Yousra, Motamed Cina, Watelain Eric

Abstract:

Research and development efforts in intelligent Advanced Driver Assistance Systems (ADAS) seek to save lives and reduce the number of on-road fatalities. For traffic and emergency monitoring, the essential but challenging task is vehicle detection and tracking in reasonably short time. This purpose needs first of all a powerful dynamic car detector model. In fact, this paper presents an optimized HOG process based on shape and motion parameters fusion. Our proposed approach mains to compute HOG by bloc feature from foreground blobs using configurable research window and pathway in order to overcome the shortcoming in term of computing time of HOG descriptor and improve their dynamic application performance. Indeed we prove in this paper that HOG by bloc descriptor combined with motion parameters is a very suitable car detector which reaches in record time a satisfactory recognition rate in dynamic outside area and bypasses several popular works without using sophisticated and expensive architectures such as GPU and FPGA.

Keywords: car-detector, HOG, motion, computing time

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1759 Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods

Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

Abstract:

In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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1758 Model Order Reduction of Continuous LTI Large Descriptor System Using LRCF-ADI and Square Root Balanced Truncation

Authors: Mohammad Sahadet Hossain, Shamsil Arifeen, Mehrab Hossian Likhon

Abstract:

In this paper, we analyze a linear time invariant (LTI) descriptor system of large dimension. Since these systems are difficult to simulate, compute and store, we attempt to reduce this large system using Low Rank Cholesky Factorized Alternating Directions Implicit (LRCF-ADI) iteration followed by Square Root Balanced Truncation. LRCF-ADI solves the dual Lyapunov equations of the large system and gives low-rank Cholesky factors of the gramians as the solution. Using these cholesky factors, we compute the Hankel singular values via singular value decomposition. Later, implementing square root balanced truncation, the reduced system is obtained. The bode plots of original and lower order systems are used to show that the magnitude and phase responses are same for both the systems.

Keywords: low-rank cholesky factor alternating directions implicit iteration, LTI Descriptor system, Lyapunov equations, Square-root balanced truncation

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1757 Image Analysis for Obturator Foramen Based on Marker-controlled Watershed Segmentation and Zernike Moments

Authors: Seda Sahin, Emin Akata

Abstract:

Obturator foramen is a specific structure in pelvic bone images and recognition of it is a new concept in medical image processing. Moreover, segmentation of bone structures such as obturator foramen plays an essential role for clinical research in orthopedics. In this paper, we present a novel method to analyze the similarity between the substructures of the imaged region and a hand drawn template, on hip radiographs to detect obturator foramen accurately with integrated usage of Marker-controlled Watershed segmentation and Zernike moment feature descriptor. Marker-controlled Watershed segmentation is applied to seperate obturator foramen from the background effectively. Zernike moment feature descriptor is used to provide matching between binary template image and the segmented binary image for obturator foramens for final extraction. The proposed method is tested on randomly selected 100 hip radiographs. The experimental results represent that our method is able to segment obturator foramens with % 96 accuracy.

Keywords: medical image analysis, segmentation of bone structures on hip radiographs, marker-controlled watershed segmentation, zernike moment feature descriptor

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1756 Non-Linear Assessment of Chromatographic Lipophilicity of Selected Steroid Derivatives

Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

Abstract:

Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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1755 A Computer-Aided System for Tooth Shade Matching

Authors: Zuhal Kurt, Meral Kurt, Bilge T. Bal, Kemal Ozkan

Abstract:

Shade matching and reproduction is the most important element of success in prosthetic dentistry. Until recently, shade matching procedure was implemented by dentists visual perception with the help of shade guides. Since many factors influence visual perception; tooth shade matching using visual devices (shade guides) is highly subjective and inconsistent. Subjective nature of this process has lead to the development of instrumental devices. Nowadays, colorimeters, spectrophotometers, spectroradiometers and digital image analysing systems are used for instrumental shade selection. Instrumental devices have advantages that readings are quantifiable, can obtain more rapidly and simply, objectively and precisely. However, these devices have noticeable drawbacks. For example, translucent structure and irregular surfaces of teeth lead to defects on measurement with these devices. Also between the results acquired by devices with different measurement principles may make inconsistencies. So, its obligatory to search for new methods for dental shade matching process. A computer-aided system device; digital camera has developed rapidly upon today. Currently, advances in image processing and computing have resulted in the extensive use of digital cameras for color imaging. This procedure has a much cheaper process than the use of traditional contact-type color measurement devices. Digital cameras can be taken by the place of contact-type instruments for shade selection and overcome their disadvantages. Images taken from teeth show morphology and color texture of teeth. In last decades, a new method was recommended to compare the color of shade tabs taken by a digital camera using color features. This method showed that visual and computer-aided shade matching systems should be used as concatenated. Recently using methods of feature extraction techniques are based on shape description and not used color information. However, color is mostly experienced as an essential property in depicting and extracting features from objects in the world around us. When local feature descriptors with color information are extended by concatenating color descriptor with the shape descriptor, that descriptor will be effective on visual object recognition and classification task. Therefore, the color descriptor is to be used in combination with a shape descriptor it does not need to contain any spatial information, which leads us to use local histograms. This local color histogram method is remain reliable under variation of photometric changes, geometrical changes and variation of image quality. So, coloring local feature extraction methods are used to extract features, and also the Scale Invariant Feature Transform (SIFT) descriptor used to for shape description in the proposed method. After the combination of these descriptors, the state-of-art descriptor named by Color-SIFT will be used in this study. Finally, the image feature vectors obtained from quantization algorithm are fed to classifiers such as Nearest Neighbor (KNN), Naive Bayes or Support Vector Machines (SVM) to determine label(s) of the visual object category or matching. In this study, SVM are used as classifiers for color determination and shade matching. Finally, experimental results of this method will be compared with other recent studies. It is concluded from the study that the proposed method is remarkable development on computer aided tooth shade determination system.

Keywords: classifiers, color determination, computer-aided system, tooth shade matching, feature extraction

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1754 Images Selection and Best Descriptor Combination for Multi-Shot Person Re-Identification

Authors: Yousra Hadj Hassen, Walid Ayedi, Tarek Ouni, Mohamed Jallouli

Abstract:

To re-identify a person is to check if he/she has been already seen over a cameras network. Recently, re-identifying people over large public cameras networks has become a crucial task of great importance to ensure public security. The vision community has deeply investigated this area of research. Most existing researches rely only on the spatial appearance information from either one or multiple person images. Actually, the real person re-id framework is a multi-shot scenario. However, to efficiently model a person’s appearance and to choose the best samples to remain a challenging problem. In this work, an extensive comparison of descriptors of state of the art associated with the proposed frame selection method is studied. Specifically, we evaluate the samples selection approach using multiple proposed descriptors. We show the effectiveness and advantages of the proposed method by extensive comparisons with related state-of-the-art approaches using two standard datasets PRID2011 and iLIDS-VID.

Keywords: camera network, descriptor, model, multi-shot, person re-identification, selection

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1753 The Relationship Study between Topological Indices in Contrast with Thermodynamic Properties of Amino Acids

Authors: Esmat Mohammadinasab, Mostafa Sadeghi

Abstract:

In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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1752 Emotion Recognition with Occlusions Based on Facial Expression Reconstruction and Weber Local Descriptor

Authors: Jadisha Cornejo, Helio Pedrini

Abstract:

Recognition of emotions based on facial expressions has received increasing attention from the scientific community over the last years. Several fields of applications can benefit from facial emotion recognition, such as behavior prediction, interpersonal relations, human-computer interactions, recommendation systems. In this work, we develop and analyze an emotion recognition framework based on facial expressions robust to occlusions through the Weber Local Descriptor (WLD). Initially, the occluded facial expressions are reconstructed following an extension approach of Robust Principal Component Analysis (RPCA). Then, WLD features are extracted from the facial expression representation, as well as Local Binary Patterns (LBP) and Histogram of Oriented Gradients (HOG). The feature vector space is reduced using Principal Component Analysis (PCA) and Linear Discriminant Analysis (LDA). Finally, K-Nearest Neighbor (K-NN) and Support Vector Machine (SVM) classifiers are used to recognize the expressions. Experimental results on three public datasets demonstrated that the WLD representation achieved competitive accuracy rates for occluded and non-occluded facial expressions compared to other approaches available in the literature.

Keywords: emotion recognition, facial expression, occlusion, fiducial landmarks

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1751 A Machine Learning-Based Model to Screen Antituberculosis Compound Targeted against LprG Lipoprotein of Mycobacterium tuberculosis

Authors: Syed Asif Hassan, Syed Atif Hassan

Abstract:

Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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1750 Drivers of Liking: Probiotic Petit Suisse Cheese

Authors: Helena Bolini, Erick Esmerino, Adriano Cruz, Juliana Paixao

Abstract:

The currently concern for health has increased demand for low-calorie ingredients and functional foods as probiotics. Understand the reasons that infer on food choice, besides a challenging task, it is important step for development and/or reformulation of existing food products. The use of appropriate multivariate statistical techniques, such as External Preference Map (PrefMap), associated with regression by Partial Least Squares (PLS) can help in determining those factors. Thus, this study aimed to determine, through PLS regression analysis, the sensory attributes considered drivers of liking in probiotic petit suisse cheeses, strawberry flavor, sweetened with different sweeteners. Five samples in same equivalent sweetness: PROB1 (Sucralose 0.0243%), PROB2 (Stevia 0.1520%), PROB3 (Aspartame 0.0877%), PROB4 (Neotame 0.0025%) and PROB5 (Sucrose 15.2%) determined by just-about-right and magnitude estimation methods, and three commercial samples COM1, COM2 and COM3, were studied. Analysis was done over data coming from QDA, performed by 12 expert (highly trained assessors) on 20 descriptor terms, correlated with data from assessment of overall liking in acceptance test, carried out by 125 consumers, on all samples. Sequentially, results were submitted to PLS regression using XLSTAT software from Byossistemes. As shown in results, it was possible determine, that three sensory descriptor terms might be considered drivers of liking of probiotic petit suisse cheese samples added with sweeteners (p<0.05). The milk flavor was noticed as a sensory characteristic with positive impact on acceptance, while descriptors bitter taste and sweet aftertaste were perceived as descriptor terms with negative impact on acceptance of petit suisse probiotic cheeses. It was possible conclude that PLS regression analysis is a practical and useful tool in determining drivers of liking of probiotic petit suisse cheeses sweetened with artificial and natural sweeteners, allowing food industry to understand and improve their formulations maximizing the acceptability of their products.

Keywords: acceptance, consumer, quantitative descriptive analysis, sweetener

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1749 Qsar Studies of Certain Novel Heterocycles Derived From bis-1, 2, 4 Triazoles as Anti-Tumor Agents

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, novel heterocycles

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1748 Quantitative Structure-Activity Relationship Modeling of Detoxication Properties of Some 1,2-Dithiole-3-Thione Derivatives

Authors: Nadjib Melkemi, Salah Belaidi

Abstract:

Quantitative Structure-Activity Relationship (QSAR) studies have been performed on nineteen molecules of 1,2-dithiole-3-thione analogues. The compounds used are the potent inducers of enzymes involved in the maintenance of reduced glutathione pools as well as phase-2 enzymes important to electrophile detoxication. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and detoxication properties of the 1,2-dithiole-3-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: qS2, qC3, qC5, qS6, DM, Pol, log P, MV, SAG, HE and EHOMO for the specific activity of quinone reductase; qS1, qS2, qC3, qC4, qC5, qS6, DM, Pol, logP, MV, SAG, HE and EHOMO for the production of growth hormone. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.

Keywords: QSAR, quinone reductase activity, production of growth hormone, MLR

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1747 Thick Disc Molecular Gas Fraction in NGC 6946

Authors: Narendra Nath Patra

Abstract:

Several recent studies reinforce the existence of a thick molecular disc in galaxies along with the dynamically cold thin disc. Assuming a two-component molecular disc, we model the disc of NGC 6946 as a four-component system consists of stars, HI, thin disc molecular gas, and thick disc molecular gas in vertical hydrostatic equilibrium. Following, we set up the joint Poisson-Boltzmann equation of hydrostatic equilibrium and solve it numerically to obtain a three-dimensional density distribution of different baryonic components. Using the density solutions and the observed rotation curve, we further build a three-dimensional dynamical model of the molecular disc and consecutively produce simulated CO spectral cube and spectral width profile. We find that the simulated spectral width profiles distinguishably differs for different assumed thick disc molecular gas fraction. Several CO spectral width profiles are then produced for different assumed thick disc molecular gas fractions and compared with the observed one to obtain the best fit thick disc molecular gas fraction profile. We find that the thick disc molecular gas fraction in NGC 6946 largely remains constant across its molecular disc with a mean value of 0.70 +/- 0.09. We also estimate the amount of extra-planar molecular gas in NGC 6946. We find 60% of the total molecular gas is extra-planar at the central region, whereas this fraction reduces to ~ 35% at the edge of the molecular disc. With our method, for the first time, we estimate the thick disc molecular gas fraction as a function of radius in an external galaxy with sub-kpc resolution.

Keywords: galaxies: kinematics and dynamic, galaxies: spiral, galaxies: structure , ISM: molecules, molecular data

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1746 Molecular Clustering and Velocity Increase in Converging-Diverging Nozzle in Molecular Dynamics Simulation

Authors: Jeoungsu Na, Jaehawn Lee, Changil Hong, Suhee Kim

Abstract:

A molecular dynamics simulation in a converging-diverging nozzle was performed to study molecular collisions and their influence to average flow velocity according to a variety of vacuum levels. The static pressures and the dynamic pressure exerted by the molecule collision on the selected walls were compared to figure out the intensity variances of the directional flows. With pressure differences constant between the entrance and the exit of the nozzle, the numerical experiment was performed for molecular velocities and directional flows. The result shows that the velocities increased at the nozzle exit as the vacuum level gets higher in that area because less molecular collisions.

Keywords: cavitation, molecular collision, nozzle, vacuum, velocity increase

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1745 Molecular Docking Assessment of Pesticides Binding to Bacterial Chitinases

Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

Abstract:

Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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1744 An Efficient Motion Recognition System Based on LMA Technique and a Discrete Hidden Markov Model

Authors: Insaf Ajili, Malik Mallem, Jean-Yves Didier

Abstract:

Human motion recognition has been extensively increased in recent years due to its importance in a wide range of applications, such as human-computer interaction, intelligent surveillance, augmented reality, content-based video compression and retrieval, etc. However, it is still regarded as a challenging task especially in realistic scenarios. It can be seen as a general machine learning problem which requires an effective human motion representation and an efficient learning method. In this work, we introduce a descriptor based on Laban Movement Analysis technique, a formal and universal language for human movement, to capture both quantitative and qualitative aspects of movement. We use Discrete Hidden Markov Model (DHMM) for training and classification motions. We improve the classification algorithm by proposing two DHMMs for each motion class to process the motion sequence in two different directions, forward and backward. Such modification allows avoiding the misclassification that can happen when recognizing similar motions. Two experiments are conducted. In the first one, we evaluate our method on a public dataset, the Microsoft Research Cambridge-12 Kinect gesture data set (MSRC-12) which is a widely used dataset for evaluating action/gesture recognition methods. In the second experiment, we build a dataset composed of 10 gestures(Introduce yourself, waving, Dance, move, turn left, turn right, stop, sit down, increase velocity, decrease velocity) performed by 20 persons. The evaluation of the system includes testing the efficiency of our descriptor vector based on LMA with basic DHMM method and comparing the recognition results of the modified DHMM with the original one. Experiment results demonstrate that our method outperforms most of existing methods that used the MSRC-12 dataset, and a near perfect classification rate in our dataset.

Keywords: human motion recognition, motion representation, Laban Movement Analysis, Discrete Hidden Markov Model

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1743 Effect of Plasticizer Additives on the Mechanical Properties of Cement Composite: A Molecular Dynamics Analysis

Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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1742 Application of Molecular Markers for Crop Improvement

Authors: Monisha Isaac

Abstract:

Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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1741 Topological Analysis of Hydrogen Bonds in Pyruvic Acid-Water Mixtures

Authors: Ferid Hammami

Abstract:

The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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1740 A Semantic and Concise Structure to Represent Human Actions

Authors: Tobias Strübing, Fatemeh Ziaeetabar

Abstract:

Humans usually manipulate objects with their hands. To represent these actions in a simple and understandable way, we need to use a semantic framework. For this purpose, the Semantic Event Chain (SEC) method has already been presented which is done by consideration of touching and non-touching relations between manipulated objects in a scene. This method was improved by a computational model, the so-called enriched Semantic Event Chain (eSEC), which incorporates the information of static (e.g. top, bottom) and dynamic spatial relations (e.g. moving apart, getting closer) between objects in an action scene. This leads to a better action prediction as well as the ability to distinguish between more actions. Each eSEC manipulation descriptor is a huge matrix with thirty rows and a massive set of the spatial relations between each pair of manipulated objects. The current eSEC framework has so far only been used in the category of manipulation actions, which eventually involve two hands. Here, we would like to extend this approach to a whole body action descriptor and make a conjoint activity representation structure. For this purpose, we need to do a statistical analysis to modify the current eSEC by summarizing while preserving its features, and introduce a new version called Enhanced eSEC or (e2SEC). This summarization can be done from two points of the view: 1) reducing the number of rows in an eSEC matrix, 2) shrinking the set of possible semantic spatial relations. To achieve these, we computed the importance of each matrix row in an statistical way, to see if it is possible to remove a particular one while all manipulations are still distinguishable from each other. On the other hand, we examined which semantic spatial relations can be merged without compromising the unity of the predefined manipulation actions. Therefore by performing the above analyses, we made the new e2SEC framework which has 20% fewer rows, 16.7% less static spatial and 11.1% less dynamic spatial relations. This simplification, while preserving the salient features of a semantic structure in representing actions, has a tremendous impact on the recognition and prediction of complex actions, as well as the interactions between humans and robots. It also creates a comprehensive platform to integrate with the body limbs descriptors and dramatically increases system performance, especially in complex real time applications such as human-robot interaction prediction.

Keywords: enriched semantic event chain, semantic action representation, spatial relations, statistical analysis

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