887 resultados para LIGAND-BASED DRUG DESIGN


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A computer can assist the process of design by analogy by recording past designs. The experience these represent could be much wider than that of designers using the system, who therefore need to identify potential cases of interest. If the computer assists with this lookup, the designers can concentrate on the more interesting aspect of extracting and using the ideas which are found. However, as the knowledge base grows it becomes ever harder to find relevant cases using a keyword indexing scheme without knowing precisely what to look for. Therefore a more flexible searching system is needed.

If a similarity measure can be defined for the features of the designs, then it is possible to match and cluster them. Using a simple measure like co-occurrence of features within a particular case would allow this to happen without human intervention, which is tedious and time- consuming. Any knowledge that is acquired about how features are related to each other will be very shallow: it is not intended as a cognitive model for how humans understand, learn, or retrieve information, but more an attempt to make effective, efficient use of the information available. The question remains of whether such shallow knowledge is sufficient for the task.

A system to retrieve information from a large database is described. It uses co-occurrences to relate keywords to each other, and then extends search queries with similar words. This seems to make relevant material more accessible, providing hope that this retrieval technique can be applied to a broader knowledge base.

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To support the development and analysis of engineering designs at the embodiment stage, designers work iteratively with representations of those designs as they consider the function and form of their constituent parts. Detailed descriptions of "what a machine does" usually include flows of forces and active principles within the technical system, and their localization within parts and across the interfaces between them. This means that a representation should assist a designer in considering form and function at the same time and at different levels of abstraction. This paper describes a design modelling approach that enables designers to break down a system architecture into its subsystems and parts, while assigning functions and flows to parts and the interfaces between them. In turn, this may reveal further requirements to fulfil functions in order to complete the design. The approach is implemented in a software tool which provides a uniform, computable language allowing the user to describe functions and flows as they are iteratively discovered, created and embodied. A database of parts allows the user to search for existing design solutions. The approach is illustrated through an example: modelling the complex mechanisms within a humanoid robot. Copyright © 2010 by ASME.

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It is shown that reflective liquid crystal on silicon (LCOS) spatial light modulator (SLM) based interconnects or fiber switches that use defocus to reduce crosstalk can be evaluated and optimized using a fractional Fourier transform if certain optical symmetry conditions are met. Theoretically the maximum allowable linear hologram phase error compared to a Fourier switch is increased by a factor of six before the target crosstalk for telecom applications of -40 dB is exceeded. A Gerchberg-Saxton algorithm incorporating a fractional Fourier transform modified for use with a reflective LCOS SLM is used to optimize multi-casting holograms in a prototype telecom switch. Experiments are in close agreement to predicted performance. © 2012 Optical Society of America.

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Space heating accounts for a large portion of the world's carbon dioxide emissions. Ground Source Heat Pumps (GSHPs) are a technology which can reduce carbon emissions from heating and cooling. GSHP system performance is however highly sensitive to deviation from design values of the actual annual energy extraction/rejection rates from/to the ground. In order to prevent failure and/or performance deterioration of GSHP systems it is possible to incorporate a safety factor in the design of the GSHP by over-sizing the ground heat exchanger (GHE). A methodology to evaluate the financial risk involved in over-sizing the GHE is proposed is this paper. A probability based approach is used to evaluate the economic feasibility of a hypothetical full-size GSHP system as compared to four alternative Heating Ventilation and Air Conditioning (HVAC) system configurations. The model of the GSHP system is developed in the TRNSYS energy simulation platform and calibrated with data from an actual hybrid GSHP system installed in the Department of Earth Science, University of Oxford, UK. Results of the analysis show that potential savings from a full-size GSHP system largely depend on projected HVAC system efficiencies and gas and electricity prices. Results of the risk analysis also suggest that a full-size GSHP with auxiliary back up is potentially the most economical system configuration. © 2012 Elsevier Ltd.

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This paper proposes a magnetic circuit model (MCM) for the design of a brushless doubly-fed machine (BDFM). The BDFM possesses advantages in terms of high reliability and reduced gearbox stages, and it requires a fractionally-rated power converter. This makes it suitable for utilization in offshore wind turbines. It is difficult for conventional design methods to calculate the flux in the stator because the two sets of stator windings, which have different pole number, form a complex flux pattern which is not easily determined using common analytical approaches. However, it is advantageous to predict the flux density in the teeth and air-gap at the initial design stage for sizing purposes without recourse finite element analysis. Therefore a magnetic circuit model is developed in this paper to calculate the flux density. A BDFM is used as a case study with FEA validation. © 1965-2012 IEEE.