Three-Dimensional Exact Legendre Moment Invariants For Amphetamine-Type Stimulants Molecular Structure Representation

The abuse of amphetamine-type stimulants (ATS) drugs has become a global,harrowing social problem.The technical limitations of the current test kits to detect new brand of ATS drugs present a challenge to national law enforcement authorities and scientific staff of forensic laboratories.Meanwhile,new molecular imaging devices which allowed mankind to characterize the physical three-dimensional (3D) molecular structure have been recently introduced,and it can be used to remedy the limitations of existing drug test kits.Thus,a new type of 3D molecular structure representation technique,or molecular descriptors,should be developed to cater the 3D molecular structure acquired physically using these molecular imaging devices.One of the image processing methods to represent a 3D image is 3D moments and moment invariants. However,there are problems exhibited by the existing 3D moments and moment invariants.Therefore,it is necessary to propose a new 3D moment invariants which is free from these problems.This study compares various 3D moments and identified 3D Legendre moments as the best moments to construct 3D moment invariants,namely 3D exact Legendre moment invariants (3D ELMI),which is used to represent the 3D molecular structure of ATS drugs.Since the 3D molecular structure of ATS drugs dataset obtained using molecular imaging devices are currently unavailable,this study acquired the 3D molecular structure of ATS drugs data from United Nations Office of Drug and Crime (UNODC) and pihkal.info database instead.The proposed technique was compared to the existing 3D moment invariants and molecular descriptors techniques in terms of processing time,memory consumption,single instance invariance,intra- and inter-class variance,and classification accuracy.The comparative study conducted found that 3D ELMI performs better than the existing 3D moment invariants,such as 3D geometric moment invariants (3D GMI),3D Gaussian–Hermite moment invariants (3D GHMI),and 3D Zernike descriptors (3D ZD).The satisfactory performance of 3D ELMI is attributed to numerous factors,such as the quality of the 3D Legendre,exact computation of the 3D Legendre,and the novelty of the proposed invariants techniques.The proposed technique was also compared to existing 3D molecular descriptors,for example weighted holistic invariants molecular (WHIM),geometry,topology,and atom weights assembly (GETAWAY),radial distribution function (RDF),and 3D molecule representation of structure based on electron diffraction (3D-MoRSE) descriptors.Despite 3D ELMI is capable to overcome the limitations of existing 3D molecular descriptors which depends on 3D molecular structure model instead of physical molecular structure obtained from molecular imaging devices,the test reveals 3D ELMI is not as good as these techniques,primarily due to the substantial number of features produced by the proposed technique.Nevertheless,the promising applicability and the unique approach of the proposed technique to represent the 3D molecular structure of ATS drugs has been demonstrated and worth to receive further exploration in the future works

Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity

Role of Computational Fluid Dynamics in the Analysis of Haemodynamic and Morphological Characteristics of Intracranial Aneurysms

Aneurysmal subarachnoid hemorrhage (SAH) carries a high morbidity and mortality. The current protocols used to treat the unruptured Intracranial Aneurysms (IAs) are inadequate underscoring the need of finding new descriptors. As demonstrated by the studies performed in this manuscript, haemodynamics plays an important role in the aetiopathogenesis of IAs. An evaluation of haemodynamic indices can provide a useful alternative to predict the behavior of an unruptured IA at an early stage. Studies performed by me demonstrate that Computational Fluid Dynamics (CFD) can be used successfully to predict haemodynamic indices where detailed in vivo measurement of haemodynamic flow variables is not possible owing to technical limitations. European Commission funded Project @neurIST was the first project of it’s kind that brought together a number of multidisciplinary professionals from 32 European institutions and made possible development of state-of-the-art tools for personalised risk assessment and treatment IAs using CFD. These tools have been constantly improved and amended in the light of feedback gathered from their controlled exposures conducted world over, as described in the manuscript. However, need of a well-designed Randomized Controlled Trial in this context cannot be overemphasized, before these tools can be accepted by clinicians and patients. In my study on the validation of different concepts used in CFD, I demonstrated that there is no added advantage of complex Womersley-flow-profile over the much simpler plug-flow profile. One of my studies on initiation and rupture of IAs showed that the haemodynamic patterns of IAs during these two phases are significantly different with values of supra-physiological Wall Shear Stress (WSS) being higher in initiation while lower in rupture phase. I also investigated the effects of pharmacological agents on the aetiopathogenesis of IAs and found that heparin induces significant derangements in the haemodynamics of both, pre-aneurysmal as well as ruptured IA. I propose that heparin (and its derivatives) can, on the one hand may facilitate the rupture of existing IAs, on the other hand they may suppress the formation of new IAs. I have also found significant differences in the results using patient-specific vs. Modeled Boundary Conditions and showed that the 1D circulation model adopted by @neurIST performs better than other approaches found in the literature. I also proposed a novel mechanism of increase in Blood Viscosity leading to high WSS as one of the important underlying mechanisms responsible for the increased incidence of IA formation in smokers and hypertensive patients. In my study on patients with pre-existing Coarctation of Aorta (CoA) and Intracranial Aneurysms, I demonstrated that the cerebral flow-rates in CoA patients were significantly higher when compared to average flow-rates in healthy population. It was also seen that the values and the area affected by supraphysiological WSS (>15Pa) were exponentially higher in patients with CoA indicating the possible role of increased haemodynamic WSS secondary to the increased flow-rates playing an important role in the pathogenesis and rupture of IAs in CoA patients

Using MapReduce Streaming for Distributed Life Simulation on the Cloud

Distributed software simulations are indispensable in the study of large-scale life models but often require the use of technically complex lower-level distributed computing frameworks, such as MPI. We propose to overcome the complexity challenge by applying the emerging MapReduce (MR) model to distributed life simulations and by running such simulations on the cloud. Technically, we design optimized MR streaming algorithms for discrete and continuous versions of Conway’s life according to a general MR streaming pattern. We chose life because it is simple enough as a testbed for MR’s applicability to a-life simulations and general enough to make our results applicable to various lattice-based a-life models. We implement and empirically evaluate our algorithms’ performance on Amazon’s Elastic MR cloud. Our experiments demonstrate that a single MR optimization technique called strip partitioning can reduce the execution time of continuous life simulations by 64%. To the best of our knowledge, we are the first to propose and evaluate MR streaming algorithms for lattice-based simulations. Our algorithms can serve as prototypes in the development of novel MR simulation algorithms for large-scale lattice-based a-life models.https://digitalcommons.chapman.edu/scs_books/1014/thumbnail.jp

Social work with airports passengers

Social work at the airport is in to offer to passengers social services. The main methodological position is that people are under stress, which characterized by a particular set of characteristics in appearance and behavior. In such circumstances passenger attracts in his actions some attention. Only person whom he trusts can help him with the documents or psychologically

Libro de actas. XXXV Congreso Anual de la Sociedad Española de Ingeniería Biomédica

596 p.CASEIB2017 vuelve a ser el foro de referencia a nivel nacional para el intercambio científico de conocimiento, experiencias y promoción de la I D i en Ingeniería Biomédica. Un punto de encuentro de científicos, profesionales de la industria, ingenieros biomédicos y profesionales clínicos interesados en las últimas novedades en investigación, educación y aplicación industrial y clínica de la ingeniería biomédica. En la presente edición, más de 160 trabajos de alto nivel científico serán presentados en áreas relevantes de la ingeniería biomédica, tales como: procesado de señal e imagen, instrumentación biomédica, telemedicina, modelado de sistemas biomédicos, sistemas inteligentes y sensores, robótica, planificación y simulación quirúrgica, biofotónica y biomateriales. Cabe destacar las sesiones dedicadas a la competición por el Premio José María Ferrero Corral, y la sesión de competición de alumnos de Grado en Ingeniería biomédica, que persiguen fomentar la participación de jóvenes estudiantes e investigadores