Molecular quantum similarity in QSAR: applications in computer-aided molecular design

La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.

Computer Aided Surgery for Percutaneous Nephrolithotomy: Clinical Requirement Analysis and System Design

Percutaneous nephrolithotomy (PCNL) for the treatment of renal stones and other related renal diseases has proved its efficacy and has stood the test of time compared with open surgical methods and extracorporal shock wave lithotripsy. However, access to the collecting system of the kidney is not easy because the available intra-operative image modalities only provide a two dimensional view of the surgical scenario. With this lack of visual information, several punctures are often necessary which, increases the risk of renal bleeding, splanchnic, vascular or pulmonary injury, or damage to the collecting system which sometimes makes the continuation of the procedure impossible. In order to address this problem, this paper proposes a workflow for introduction of a stereotactic needle guidance system for PCNL procedures. An analysis of the imposed clinical requirements, and a instrument guidance approach to provide the physician with a more intuitive planning and visual guidance to access the collecting system of the kidney are presented.

A computer-aided diagnostic system to characterize CT focal liver lesions: design and optimization of a neural network classifier

In this paper, a computer-aided diagnostic (CAD) system for the classification of hepatic lesions from computed tomography (CT) images is presented. Regions of interest (ROIs) taken from nonenhanced CT images of normal liver, hepatic cysts, hemangiomas, and hepatocellular carcinomas have been used as input to the system. The proposed system consists of two modules: the feature extraction and the classification modules. The feature extraction module calculates the average gray level and 48 texture characteristics, which are derived from the spatial gray-level co-occurrence matrices, obtained from the ROIs. The classifier module consists of three sequentially placed feed-forward neural networks (NNs). The first NN classifies into normal or pathological liver regions. The pathological liver regions are characterized by the second NN as cyst or "other disease." The third NN classifies "other disease" into hemangioma or hepatocellular carcinoma. Three feature selection techniques have been applied to each individual NN: the sequential forward selection, the sequential floating forward selection, and a genetic algorithm for feature selection. The comparative study of the above dimensionality reduction methods shows that genetic algorithms result in lower dimension feature vectors and improved classification performance.

Functional device models and computer aided circuit design

Thesis (M.S.)--University of Illinois.

Computer-aided programming using formally specificed design templates

This paper describes a formal component language, used to support automated component-based program development. The components, referred to as templates, are machine processable, meaning that appropriate tool support, such as retrieval support, can be developed. The templates are highly adaptable, meaning that they can be applied to a wide range of problems. Some of the main features of the language are described, including: higher-order parameters; state variable declarations; specification statements and conditionals; applicability conditions and theories; meta-level place holders; and abstract data structures.

Computer aided form roll design

Cold roll forming is an extremely important but little studied sheet metal forming process. In this thesis, the process of cold roll forming is introduced and it is seen that form roll design is central to the cold roll forming process. The conventional design and manufacture of form rolls is discussed and it is observed that surrounding the design process are a number of activities which although peripheral are time consuming and a possible source of error. A CAD/CAM system is described which alleviates many of the problems traditional to form roll design. New techniques for the calculation of strip length and controlling the means of forming bends are detailed. The CAD/CAM system's advantages and limitations are discussed and, whilst the system has numerous significant advantages, its principal limitation can be said to be the need to manufacture form rolls and test them on a mill before a design can be stated satisfactory. A survey of the previous theoretical and experimental analysis of cold roll forming is presented and is found to be limited. By considering the previous work, a method of numerical analysis of the cold roll forming process is proposed based on a minimum energy approach. Parallel to the numerical analysis, a comprehensive range of software has been developed to enhance the designer's visualisation of the effects of his form roll design. A complementary approach to the analysis of form roll design is the generation of form roll design, a method for the partial generation of designs is described. It is suggested that the two approaches should continue in parallel and that the limitation of each approach is knowledge of the cold roll forming process. Hence, an initial experimental investigation of the rolling of channel sections is described. Finally, areas of potential future work are discussed.

Computer aided geometric design of form-rolls for NC manufacture

Conventional methods of form-roll design and manufacture for Cold Roll-Forming of thin-walled metal sections have been entirely manual, time consuming and prone to errors, resulting in inefficiency and high production costs. With the use of computers, lead time can be significantly improved, particularly for those aspects involving routine but tedious human decisions and actions. This thesis describes the development of computer aided tools for producing form-roll designs for NC manufacture in the CAD/CAM environment. The work was undertaken to modernise the existing activity of a company manufacturing thin-walled sections. The investigated areas of the activity, including the design and drafting of the finished section, the flower patterns, the 10 to 1 templates, and the rolls complete with pinch-difference surfaces, side-rolls and extension-contours, have been successfully computerised by software development . Data generated by the developed software can be further processed for roll manufacturing using NC lathes. The software has been specially designed for portability to facilitate its implementation on different computers. The Opening-Radii method of forming was introduced as a subsitute to the conventional method for better forming. Most of the essential aspects in roll design have been successfully incorporated in the software. With computerisation, extensive standardisation in existing roll design practices and the use of more reliable and scientifically-based methods have been achieved. Satisfactory and beneficial results have also been obtained by the company in using the software through a terminal linked to the University by a GPO line. Both lead time and productivity in roll design and manufacture have been significantly improved. It is therefore concluded that computerisation in the design of form-rolls for automation by software development is viable. The work also demonstrated the promising nature of the CAD/CAM approach.

The design and Evaluation of 'CAP Tools' - A computer aided parallelisation tool-kit

Abstract not available