Design Computer Assisted

CHAOS is a program for the computer-assisted design of organic synthesis. CHAOSBASE is an auxiliary program, which makes it possible to create retrosynthetic reactions data bases that can then be used by the CHAOS program. 

Corey, E. J. Wipke, W. T. "Computer-Assisted Design of Complex Molecular Syntheses". Science 1969t 166, 178. 

E. J. Corey and W. T. Wipke, Computer-assisted design of complex organic syntheses, Science, 166 (1969)178-192. 

In practice there are different approaches to the development of new MCRs. These are random discovery or chance, combinatorial chemistry, rational and computer-assisted design and the concept of unions of MCRs, and these will be described in the following sections. 

Verras, A., Kuntz, I.D., Ortiz De Montel-lano, P. R. Computer-assisted design of selective imidazole inhibitors for cytochrome P450 enzymes. J. Med. Chem. 2004, 47, 3572-3579. 

N. Bodor, P. Buchwald, and M.-J. Huang, Computer assisted design of new drugs based on retrometabolic concepts, SAR QSAR Environ. Res. 8 41 (1998). 

CAD (computer-assisted design) CAD/CAM (computer-assisted design and manufacturing)... 

Many chemical and petroleum companies are now using Process Industry Practices (PIP) criteria for the development of P IDs. These criteria include symbols and nomenclature for typical equipment, instrumentation, and piping. They are compatible with industry codes of the American National Standards Institute (ANSI), American Society of Mechanical Engineers (ASME), Instrument Society of America (ISA), and Tubular Exchanger Manufacturers Association (TEMA). The PIP criteria can be applied irrespective of whatever Computer Assisted Design (CAD) system is used to develop P IDs. Process Industries Practice (1998) may be obtained from the Construction Industry Institute mentioned in the References. 

F. Darvas, A. Lopata, Z. Budai, and L. Petdcz, "Computer Assisted Design of a Novel Type of Tranquillant" in QSAR and Strategies in the Design of Bioactive Compounds. J.K. Seydel (Ed.), VCH Publishers, Weinheim, Germany, 1985, pp. 324-327. 

Bodor, N., Buchwald, P. and Huang, M.-J. (1998). Computer-Assisted Design of New Drugs Based on Retrometabolic Concepts. SAR QSAR Environ.Res., 8,41-92. 

Bemardi, A., Comotti, A., Gennari, C., Hewkin, C. T., Goodman, J. M., Schlapbach, A., Paterson, I. Computer-assisted design of chiral boron enolates the role of ate complexes in determining aldol stereoselectivity. Tetrahedron 1994, 50,1227-1242. 

Fig. 1 Computer-assisted design strategy. At best, building blocks are selected by optimizing the enumerated virtual library (product-based selection).

A brief introduction into the computer-assisted design strategy is given in Section 9.2. Basic theory and methods applied to the different steps of library design are described in the following sections in more detail ... 

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