Computer-aided approach

The first path is exact in the complete space. The second path is new and outlined here. The last path is a traditional, but computer-aided, approach. 

Strategy. A computer-aided approach to a problem in organic synthesis, e.g., in biomimetic chemistry or recombinant DNA. Strategies may be group oriented, nonoriented, or long range. 

System dynamics is a computer-aided approach to policy analysis and design. It applies to dynamic problems arising in complex social, managerial, economic, or ecological systems, literally any dynamic systems characterized by interdependence, mutual interaction, information feedback, and circular causality (Richardson 1999). System dynamics was developed by Forrester in Massachusetts Institute of Technology and the main characteristics of this method is the existence of a complex system, the... 

Lim AC, Washbrook J, Titchener-Hooker NJ, Farid SS. (2006) A computer-aided approach to compare the production economics of fed-batch and perfusion culture under uncertainty. BiotechnoL Bioeng., 93 687-697. 

Computer-Aided Approach for Design of Tailor-Made Blended Products... 

Keywords computer-aided approach product design chemical blends gasoline... 

Given the high NO conversion efficiency requirements and the cost issues associated with advanced exhaust aftertreatment development, the need for computer-aided approaches is nowadays established. The modeling of SCR converters has been based on earlier developments in the area of gasoline and diesel exhaust aftertreatment based on flow-through and wall-flow monolithic devices. 

Since the mid 1980s, three-dimensional (3D) searching has evolved from a specialist activity to become a standard tool in the discovery and design of new molecular structures. In combination with other computer-aided approaches, 3D searching has found applications in all the areas of current molecular design. These are summarized in Table 1, which... 

Industrial scale polymer forming operations are usually based on the combination of various types of individual processes. Therefore in the computer-aided design of these operations a section-by-section approach can be adopted, in which each section of a larger process is modelled separately. An important requirement in this approach is the imposition of realistic boundary conditions at the limits of the sub-sections of a complicated process. The division of a complex operation into simpler sections should therefore be based on a systematic procedure that can provide the necessary boundary conditions at the limits of its sub-processes. A rational method for the identification of the subprocesses of common types of polymer forming operations is described by Tadmor and Gogos (1979). 

The approach that we have worked out for the titration of a monoprotic weak acid with a strong base can be extended to reactions involving multiprotic acids or bases and mixtures of acids or bases. As the complexity of the titration increases, however, the necessary calculations become more time-consuming. Not surprisingly, a variety of algebraic and computer spreadsheet approaches have been described to aid in constructing titration curves. 

Three basic approaches have been used to solve the equations of motion. For relatively simple configurations, direct solution is possible. For complex configurations, numerical methods can be employed. For many practical situations, particularly three-dimensional or one-of-a-kind configurations, scale modeling is employed and the results are interpreted in terms of dimensionless groups. This section outlines the procedures employed and the limitations of these approaches (see Computer-aided engineering (CAE)). 

An important approach to the graphic representation of molecules is the use of a connection table. A connection table is a data base that stores the available bond types and hybridizations for individual atoms. Using the chemical formula and the connection table, molecular stmctures may be generated through interactive graphics in a menu-driven environment (31—33) or by using a linear input of code words (34,35). The connection table approach may be carried to the next step, computer-aided molecular design (CAMD) (36). 

The use of the computer in the design of chemical processes requires a framework for depiction and computation completely different from that of traditional CAD/CAM appHcations. Eor this reason, most practitioners use computer-aided process design to designate those approaches that are used to model the performance of individual unit operations, to compute heat and material balances, and to perform thermodynamic and transport analyses. Typical process simulators have, at their core, techniques for the management of massive arrays of data, computational engines to solve sparse matrices, and unit-operation-specific computational subroutines. 

Computer-aided inhibitor design is a relatively new and powerful approach for the development of novel, potentially potent, nonsubstrate-analogue enzyme inhibitors. Computer-aided methods and biological screening can each lead to new classes of novel inhibitors. However, computer-aided design methods can focus the search for inhibitors, thereby circumventing much of the time-consuming synthetic and natural product purification procedures for those compounds they find unlikely to function as inhibitors. 

G Bobs, L Pace, F Fabrocim. A machine learning approach to computer-aided molecular design. J Comput Aided Mol Des 5(6) 617-628, 1991. 

YC Martin, MG Bures, EA Danaher, I DeLazzer, I Lico, PA Pavlik. A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. I Comput Aided Mol Des 7 83-102, 1993. 

Both approaches outlined deliver information that is best used in cycles of medicinal chemistry/computer aided drug design in order to refine the compounds. 

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