61 resultados para COMPUTER-AIDED MOLECULAR DESIGN


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Most of the modern distance relays are designed to avoid overreaching due to the transient d.c. component of the fault current, whereas a more likely source of transients in e.h.v. systems is the oscillatory discharge of the system charging current into the fault. Until now attempts have not been made to reproduce these transients in the laboratory. This paper describes an analogue and an accurate digital simulation of these harmonic transients. The dynamic behaviour of a typical polarised mho-type relay is analysed, and results are presented. The paper also advocates the use of active filters for filtering the harmonics associated with e.h.v. system, and hence, to improve the speed of response and accuracy of the protective relays.

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Ergonomic design of products demands accurate human dimensions-anthropometric data. Manual measurement over live subjects, has several limitations like long time, required presence of subjects for every new measurement, physical contact etc. Hence the data currently available is limited and anthropometric data related to facial features is difficult to obtain. In this paper, we discuss a methodology to automatically detect facial features and landmarks from scanned human head models. Segmentation of face into meaningful patches corresponding to facial features is achieved by Watershed algorithms and Mathematical Morphology tools. Many Important physiognomical landmarks are identified heuristically.

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Benzimidazole derivatives are well known for their antibacterial, antiviral, anticonvulsant, antihistaminic, anthelmintic and antidepressant activities. Benzimidazole's unique base-selective DNA recognition property has been studied widely. However, most of the early benzimidazole systems have been targeted towards the binding of duplex DNA. Here we have shown the evolution and progress of the design and synthesis of new benzimidazole systems towards selective recognition of the double-stranded DNA first. Then in order to achieve selective recognition of the G-quadruplex DNA and utilize their potential as future anti-cancer drug candidates, we have demonstrated their selective cytotoxicity towards the cancer cells and potent telomerase inhibition ability.

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Telomerases are an attractive drug target to develop new generation drugs against cancer. A telomere appears from the chromosomal termini and protects it from double-stranded DNA degradation. A short telomere promotes genomic instability, like end-to-end fusion and regulates the over-expression of the telomere repairing enzyme, telomerase. The telomerase maintains the telomere length, which may lead to genetically abnormal situations, leading to cancer. Thus, the design and synthesis of an efficient telomerase inhibitor is a viable strategy toward anticancer drugs development. Accordingly, small molecule induced stabilization of the G-quadruplex structure, formed by the human telomeric DNA, is an area of contemporary scientific art. Several such compounds efficiently stabilize the G-quadruplex forms of nucleic acids, which often leads to telomerase inhibition. This Feature article presents the discovery and development of the telomere structure, function and evolution in telomere targeted anticancer drug design and incorporates the recent advances in this area, in addition to discussing the advantages and disadvantages in the methods, and prospects for the future.

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Tuberculosis (TB) is a life threatening disease caused due to infection from Mycobacterium tuberculosis (Mtb). That most of the TB strains have become resistant to various existing drugs, development of effective novel drug candidates to combat this disease is a need of the day. In spite of intensive research world-wide, the success rate of discovering a new anti-TB drug is very poor. Therefore, novel drug discovery methods have to be tried. We have used a rule based computational method that utilizes a vertex index, named `distance exponent index (D-x)' (taken x = -4 here) for predicting anti-TB activity of a series of acid alkyl ester derivatives. The method is meant to identify activity related substructures from a series a compounds and predict activity of a compound on that basis. The high degree of successful prediction in the present study suggests that the said method may be useful in discovering effective anti-TB compound. It is also apparent that substructural approaches may be leveraged for wide purposes in computer-aided drug design.

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An efficient geometrical design rule checker is proposed, based on operations on quadtrees, which represent VLSI mask layouts. The time complexity of the design rule checker is O(N), where N is the number of polygons in the mask. A pseudoPascal description is provided of all the important algorithms for geometrical design rule verification.

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GEODERM, a microcomputer-based solid modeller, which incorporates the parametric object model, is discussed. The entity-relationship model, which is used to describe the conceptual schema of the geometric database, is also presented. Three of the four modules of GEODERM, which have been implemented are described in some detail. They are the Solid Definition Language (SDL), the Solid Manipulation Language (SML) and the User-System Interface.

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The term design in this paper particularly refers to the process (verb) and less-to the outcome or product. Design comprises a complex set of activities today involving both man and machine. Sustainability is a fundamental paradigm and carries significance in any process, natural or manmade, and its outcome. In simple terms, sustainability implies a state of sustainable living, viz, health and continuity, nurtured by diversity and evolution (innovations) in an ever-changing world. Design, in a similar line, has been comprehensively investigated and its current manifestations including design-aids (Computer Aided Design) have been evaluated in terms of sustainability. The paper investigates the rationale of sustainability to design as a whole - its purpose, its adoption in the natural world, its relevance to humankind and the technologies involved. Throughout its history, technology has been used to aid design. But in the current context of advanced algorithms and computational capacity, design no longer remains an exclusively animate faculty. Given this scenario, investigating sustainability in the light of advanced design aids such as CAD becomes pertinent. Considering that technology plays a part in design activities, the paper explores where technology must play a part and to what degree amongst the various activities that comprise design. The study includes an examination of the morphology of design and the development of a systems-thinking integrated forecasting model to evaluate the implications of CAD tools in design and sustainability. The results of the study along with a broad range of recommendations have been presented. (c) 2012 Elsevier Ltd. All rights reserved.

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Package-board co-design plays a crucial role in determining the performance of high-speed systems. Although there exist several commercial solutions for electromagnetic analysis and verification, lack of Computer Aided Design (CAD) tools for SI aware design and synthesis lead to longer design cycles and non-optimal package-board interconnect geometries. In this work, the functional similarities between package-board design and radio-frequency (RF) imaging are explored. Consequently, qualitative methods common to the imaging community, like Tikhonov Regularization (TR) and Landweber method are applied to solve multi-objective, multi-variable package design problems. In addition, a new hierarchical iterative piecewise linear algorithm is developed as a wrapper over LBP for an efficient solution in the design space.

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Based on trial interchanges, this paper develops three algorithms for the solution of the placement problem of logic modules in a circuit. A significant decrease in the computation time of such placement algorithms can be achieved by restricting the trial interchanges to only a subset of all the modules in a circuit. The three algorithms are simulated on a DEC 1090 system in Pascal and the performance of these algorithms in terms of total wirelength and computation time is compared with the results obtained by Steinberg, for the 34-module backboard wiring problem. Performance analysis of the first two algorithms reveals that algorithms based on pairwise trial interchanges (2 interchanges) achieve a desired placement faster than the algorithms based on trial N interchanges. The first two algorithms do not perform better than Steinberg's algorithm1, whereas the third algorithm based on trial pairwise interchange among unconnected pairs of modules (UPM) and connected pairs of modules (CPM) performs better than Steinberg's algorithm, both in terms of total wirelength (TWL) and computation time.

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In this paper the main features of ARDBID (A Relational Database for Interactive Design) have been described. An overview of the organization of the database has been presented and a detailed description of the data definition and manipulation languages has been given. These have been implemented on a DEC 1090 system.

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The benefits that accrue from the use of design database include (i) reduced costs of preparing data for application programs and of producing the final specification, and (ii) possibility of later usage of data stored in the database for other applications related to Computer Aided Engineering (CAE). An INTEractive Relational GRAphics Database (INTERGRAD) based on relational models has been developed to create, store, retrieve and update the data related to two dimensional drawings. INTERGRAD provides two languages, Picture Definition Language (PDL) and Picture Manipulation Language (PML). The software package has been implemented on a PDP 11/35 system under the RSX-11M version 3.1 operating system and uses the graphics facility consisting of a VT-11 graphics terminal, the DECgraphic 11 software and an input device, a lightpen.

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In this paper, a new incremental algorithm for layout compaction is proposed. In addition to its linear time performance in terms of the number of rectangles in the layout, we also describe how incremental compaction can form a good feature in the design of a layout editor. The design of such an editor is also described. In the design of the editor, we describe how arrays can be used to implement quadtrees that represent VLSI layouts. Such a representation provides speed of data access and low storage requirements.