Computer-aided selection

One important use of a computer is to provide a data base for information storage and retrieval. Such a data base may be restricted to a particular organisation or it may have world-wide application. Many thousands of the latter data bases now exist, and these can be accessed via data base hosts. The catalogue of one such host lists over 6000 data bases in its catalogue. 

There are about a dozen data bases specifically about plastics. Two of the best known and largest are Rapra Abstracts, issued by the Rubber and Plastics Research Association of Great Britain, with about 400000 entries, and the KKF data base of the Deutsche Kunstoff-Institut, with some 300000 records in 1993. Such data bases provide a huge source of information on all aspects of plastics, and considerable expertise is necessary to extract pertinent information efficiently. 

More specifically, data bases are now available which are designed as aids to plastics material selection. One estimate in 1993 was that there were 300-400 systems in the field.. Systems vary as to whether they are limited to the products of a particular company, to a particular area of activity and to the depth of 

The materials on the shortlist may be further investigated by use of the associated data bank in the Plascams system, which not only provides a precis of the materials properties and a property data bank but also information on material cost. Such a system cannot, however, be expected to include all of the factors 

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Classification of Pharmacokinetic Properties in Computer-aided Selection of Useful Compounds... 

Hodes, L. (1981a). Computer-Aided Selection of Compounds for Antitumor Screening Validation of a Statistical-Heuristic Method. JChem.Inf.Comput.Sci., 21,128-132. 

Computer-Aided Selection of Novel Antitumor Drugs for Animal Screening... 

Hodes, L. (1981a) Computer-aided selection of compounds for antitumor screening validation of a statistical-heuristic method. /. Chem. Inf. Comput. Sci., 21, 128-132. 

As is evident from the brief discussion the process of dryer selection is rather complex as typically several different choices may exist and the final choice rests on numerous criteria. Indeed, several researchers have developed expert systems for computer-aided selection of dryers. It is important to note that selection of the drying system (e.g., pre- and postdrying operations as well as the dryer) is the correct goal... 

The strength, stiffness, heat resistance and, corrosion resistance of many plastics must also not be forgotten. All these benefits are lost unless the components are sensibly designed. Computer aided selection of materials, followed by computer aided design of the components, can be a tremendous help in this respect. 

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. 

J Marelius, M Graffner-Nordberg, T Hansson, A Hallberg, J Aqvist. Computation of affinity and selectivity Binding of 2,4-diammopteridme and 2,4-diammoqumazolme inhibitors to di-hydrofolate reductases. J Comput-Aided Mol Des 12 119-131, 1998. 

Dr. Woods R. and Kodatsky, W. K., Dept, of Chemical Engineering, McMaster University, Hamilton, Ontario, Discovering Short Cut Methods of Equipment Sizing and Selection, presented at 1985 Annual Conference (Computer Aided Engineering) of American Society For Engineering Education, Atlanta, Georgia, June 16-20, 1985, V ol. 1. 

Odele, O., and Macchietto, S. (1993). Computer aided molecular design A novel method for optimal solvent selection. Fluid Phase Equilibria, 82,47-54. 

Rubacams is a computer aided materials selection routine for elastomeric materials. Covering 99 generic types of rubber, each material is cross referenced with over 190 chemical agents and materials property data including physical, chemical mechanical and process related properties. Search results... 

Murray CW, Clark DE, Auton TR, Firth MA, Li J, Sykes RA, Waszkowycz B, Westhead DR, Young SC. PRO SELECT combining structure-based drug design and combinatorial chemistry for rapid lead discovery. J Comput Aided Mol Des 1997 11 193-207. 

An analysis of the solubility and absorption rates for the 254 drugs considered here shows that the 25 compounds fulfilling the condition of 0.25a - XQ > 5.0 and HQi > 20.0 have solubility of only a few micrograms per milHHter, and are absorbed at the level of only a few percents. Such properties are too poor for drug development, so these parameters can be useful as an alert in computer-aided compound selection. 

A number of manual and computer-aided strategies available as a guide to selectivity optimization. The relat merits of these approaches are discussed in section 4.6.2. 

Selection of additives is critical and often a proprietary knowledge. Computer-aided design is used for organic compounds as active additives for polymeric compositions [1]. An advantage of virtual additives is that they do not require any additive analysis ... 

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