Chemistry computer assisted

Shizuo Fujiwara and Harry B. Mark Jr., Information Chemistry Computer Assisted Chemical Research Design, University of Tokyo Press, Tokyo, 1975. 

Vamek AA, Dietrich B, Wipff G, Lehn JM, Boldyreva EV (2000) Supramolecular chemistry-Computer-assisted instraction in nndergradnate and gradnate chemistry comse. J Chem Educ 77 222-226 Vecsey L, Matyska C (2001) Wavelet spectra and chaos in thermal convection modeling. Geophys Res Lett 28 395-398... 

Computers are already an important tool of chemistry. Computer-assisted documentation, the collection and evaluation of experimental data, and quantum mechanical calculations of molecular properties predominate. The importance of the solution of chemical problems such as the design of syntheses with the aid of computers is not yet widely recognized, but will have far-reaching consequences and may well lead to rather fundamental changes in the activity of chemists. In... 

DB Boyd. Successes of computer-assisted molecular design. In KB Lipkowitz, DB Boyd, eds. Reviews in Computational Chemistry I. New York VCH, 1990, pp 355-372. 

No abnormalities were noted in any of the computer-assisted tomography scans or magnetic resonance images, nor in the blood chemistry or hematology evaluations. No systemic effects of the implants were noted on histological examination of any of the tissues exaoiined. No unexpected or untoward reactions to the treatments were observed. 

Olson EC, Christoffersen RE, editors. Computer-assisted drug design. Based on a symposium sponsored by the Divisions of Computers in Chemistry and Medicinal Chemistry at the ACS/CSJ Chemical Congress, Honolulu, Hawaii, April 2-6, 1979. ACS Symposium Series 112. Washington, DC American Chemical Society, 1979. 

Boyd DB. Profile of computer-assisted molecular design in industry. Quantum Chemistry Program Exchange (QCPE) Bulletin 1985 5 85-91. 

P. W., Hoffman, R. Catalyst pharmacophore models and their utility as queries for searching 3D databases. In Computer-Assisted Lead Finding and Optimization - Current Tools for Medicinal Chemistry, Van de Waterbeemd, H., Testa, B Folkers, G. (eds.),VHCA, Basel, 1990,... 

Even here, with well-established approaches, we see the influence of the information age. Employing computers to determine receptor structure and, thus, possible receptive blockers has become a useful tool in the drug discovery process. Computer-assisted drug synthesis has great potential. The revolution in this aspect of synthetic chemistry is analogous to the revolution that computers caused in the animation industry. Where once dozens of artists were necessary, computers have now replaced them, creating "life-like" animations that were not previously feasible. The same type of revolution will occur in the chemical drug synthetic industry. 

Recent decades have seen the emergence of a novel approach to scientific research, based on the exploitation of fast electronic digital computers. Computation provides a method of investigation which transcends the traditional division between theory and experiment. Computer-assisted simulation and design may afford a solution to complex problems which would otherwise be intractable to theoretical analysis, and may also provide a viable alternative to difficult or costly laboratory experiments. Though stemming from Theoretical Chemistry, Computational Chemistry is a field of research... 

Geist, W., and Ripota, P. Computer-Assisted Instruction in Chemistry. 39, 169-195 (1973). 

Mohan, C.G., Gandhi, T, Garg, D. and Shinde, R. (2007) Computer-assisted methods in chemical toxicity prediction. Mini-Reviews in Medicinal Chemistry, 7, 499-507. 

The comparison can be made manually on the basis of collections of tables (for example, A. Cornu R. Massot Compilation of Mass Spectral Data) or may be effected with computer assistance large databases can be used (e.g. Mass Spectral Data Base, Royal Society of Chemistry, Cambridge). 

An example of a leading chemical CRO is Albany Molecular (AMRI). It had chemistry revenues 184 million in 2005. AMRI does organic synthesis and chemistry development, supported by computational chemistry for molecular modeling, with computer-assisted drug design. Furthermore, it offers different types of libraries custom, semiexclusive, focused, and natural products. Finally, AMRI conducts its own proprietary R D aimed at licensing preclinical and clinical compounds. 

The pharmaceutical industry has pioneered in the application of computer-assisted drug design methods in product research. To a significant degree this is a consequence of the direct use of computational chemistry in enhancing the efficiency of the chemical lead optimization process. 

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. 

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