Documentation chemicals

B and W J Howe 1991. Computer Design of Bioactive Molecules - A Method for Receptor-Based Novo Ligand Design. Proteins Structure, Function and Genetics 11 314-328. i H L 1965. The Generation of a Unique Machine Description for Chemical Structures - A hnique Developed at Chemical Abstracts Service. Journal of Chemical Documentation 5 107-113. J 1995. Computer-aided Estimation of Symthetic Accessibility. PhD thesis. University of Leeds, itan R, N Bauman, J S Dixon and R Venkataraghavan 1987. Topological Torsion A New )lecular Descriptor for SAR Applications. Comparison with Other Descriptors. Journal of emical Information and Computer Science 27 82-85. 

Rapid increase in the use of computers in Chemical Documentation and in the solution of other chemical problems lends increasing importance to connectivity lists and their corresponding atom connectivity matrices (AC-matrices)2, as well as the associated bond and electron matrices (BE-matrices)3. 

In the AC-matrices the off-diagonal entries ey are the formal bond orders between atom pairs (Aj, A/). BE-matrices are obtained from the AC-matrices by augmentation with diagonal entries eu indicating the numbers of free valence electrons at the atoms Aj. The indices 1,. .., n can be assigned to the n atoms of a constitution in n different ways. Accordingly there are up to n different but equivalent connectivity lists, or AC- and BE-matrices, respectively. The direct identification and comparison of such representations is essential to Chemical Documentation. Only by uniquely assigning atomic indices can this be accomplished. 

Morgan, H.L. (1965) The generation of a unique machine description for chemical structures-A technique developed at chemical abstracts service. Journal of Chemical Documentation, 5 (2), 107—113. 

Morgan, H. L., "The Generation of a Unique Machine Description for Chemical Structures — A Technique Developed at Chemical Abstracts Service," Journal of Chemical Documentation,. 5.(2), 107-113 (1965). 

Craig, P. N. and N. M. Ebert, "Eleven Years of Structure Retrieval Using the SK F Fragment Codes," Journal of Chemical Documentation, J .(3), 141-146 (1969). 

Sussenguth, Edward H., Jr., "A Graph-Theoretic Algorithm for Matching Chemical Structures," Journal of Chemical Documentation, 5(1), 36-43 (1965). 

Adamson, George W., Jeanne Cowell, Michael F. Lynch, Alice H. W. McLure, William G. Town, and Margaret A. Yapp, "Strategic Considerations in the Design of a Screening System for Substructure Searches of Chemical Structure Files," Journal of Chemical Documentation, 13(3), 153-157 (1973). 

Granito, Charles E., "CHEMTRAN and the Interconversion of Chemical Substructure Search Systems," Journal of Chemical Documentation, 1 3(2), 72-74 (1973). 

Vander Stouw, G. G., P. M. Elliott, and A. C. Isenberg, "Automated Conversion of Chemical Substance Names to Atom-Bond Connection Tables," Journal of Chemical Documentation, 24(4), 185-193 (1974). 

Hyde, E., F. W. Matthews, Lucille H. Thompson, and W. J. Wiswesser, "Conversion of Wiswesser Notation to a Connectivity Matrix for Organic Compounds," Journal of Chemical Documentation, 7(4), 200-203 (1967). 

A Chemically Oriented Information Storage and Retrieval System II. Computer Generation of the Wiswesser Notation of Complex Polycyclic Structures," Journal of Chemical Documentation, (3), 133-138 (1968). 

The logical and combinatorial chemical applications of computers are based on integer computation. Storage, retrieval and manipulation of data as well as deductive operations by computers are in that category. Chemical documentation, information oriented synthesis design, and the deductive solution of chemical problems are examples. In the deductive solution of chemical problems the solutions of the individual problems are deduced from general principles. 

Simon, A. and Johnson, A.P. 1997. Recent advances in the CliDE project logical layout analysis of chemical documents. Journal of Chemical Information and Computer Science, 37 109-116. 

The scheme by which chemical structures are mined from chemical documents is shown in Figure 3.1. The greatest hurdle associated with successful mining of chemical structures via chemical N2S conversion is the quality and complexity of the chemical names themselves. Thus, a significant part of this chapter is devoted to the consideration of the quality of names and its contributions to the procedure of conversion. 

Vander Stouw, G. G., Naznitsky, I., and Rush, J. E., 1967. Procedures for converting systematic names of organic compounds into atom-bond connection tables. Journal of Chemical Documentation, 7(3) 165—169. 

Simon, A., J. C. Pret, and A. P. Johnson. 1995. (Chem)DeTeX Automatic generation of a markup language description of (chemical) documents from bitmap images. Proc. 3rd Int. Conf. onDoc.Anal. andRecogn. (ICDAR 95), pp. 458-461. 

UNDP (2009) UNDP Technical Guide for Integrating the Sound Management of Chemicals in MDG-Based Policies Plans UNDP New York May 2009. http //www.undp.org/chemicals/ documents/UNDP%20Technical%20Guide%20on%20Mainstreaming.pdf. Cited 17 June 2010. 

Modern chemical documentation is inconceivable without the datastorage/ retrieval capabilities of computers. 

Medicinal products classified as cosmeceuticals may now be registered in Poland under a one-step procedure. Cosmeceuticals are cosmetics with properties that correct or modify physiological processes and treat or prevent disease. As medicinal products, they are considered to be supplemental to essential therapy and are mostly topically-applied products for dermatological conditions. Under the new registration procedure, documentation requirements are the same as for applications to register human medicines, namely pharmacological, toxicological, clinical and pharmaceutical/chemical documentation. 

Esch, A. Food and Drug Administration Drug Experience Reporting System. Journal of Chemical Documentation 9 (May 1969) 66-70. 

No systematic catalog of the German documents corresponding to the BSIR was published in England instead, the emphasis was put on summaries of the information in the documents, written by British experts. These summaries will be discussed below. The chemical documents were listed, however, by the Association of British Chemical Manufacturers (ABCM), in lists distributed to their members. In addition to the FD... 

One of the consequences of the experiences gained with life cycle-based assessments and of the consequent development of new policy instruments is a shift of the viewpoint from the material to the product There is no ecologically good or bad material, but only more or less appropriate applications of a material. The study LCA of PVC principally competing materials on behalf of the European Commission showed, that this finding is also valid for PVC, which always had a rather bad environmental image [2] (downloadable at http //ec.europa.eu/enterprise/sectors/ chemicals/documents/competitiveness/index en.htm). Chances and Risks of Polymers depend on the specific application of a material and cannot be given on the level of the material itself. In further consequence the product-perspective is widened to the products (and services ) functions and further on to the consumer demand. 

Rossler S, Kolb A. The system GREMAS, an integral part of the IDC system for chemical documentation. J Chem Doc 1970 10 128-134. 

Graph theory was first applied to a chemical problem by Cayley when he proposed the concept of the tree [56] in 1857 and subsequently plied the concept to enumeration of hydrocarbons [57] in 1874. Since then, graph theory has been spiled to a range of chemical subjects such as reaction graphs, synthesis design, chemical documentation, and kinetics. However, relatively little work has been done until recently on application... 

The idea of using Ch(G) in chemical documentation work for the coding of molecular structure had to be abandoned because of the occurrence of isospectrai mdecular graphs [20]. 

The characteristic polynoxmal of the molecular graph and its zeros (i.e., the graph spectrum) are of considerable importance in theoretical chemistry. Their applications in Huckel molecular orbital theory are treated in detail in another chapter of this book. Attempts to use the coefficients of Cg(G) in chemical documentation [27,58] were unsuccessful [20] because of the existence of many Isospectrai graphs. The largest zero of Ch(G) has been proposed as a measure of the extent of branching in the corresponding molecule [59-61]. 

In recognition of his outstanding services in the field of chemical documentation, Professor Wolfrom received in 1967 the Austin Patterson Award, sponsored by the Dayton Section of the American Chemical Society. At the award ceremony, many of his old friends and colleagues were present, including Dr. W. A. Hammond, his high-school chemistry teacher. 

In addition to his contributions in the field of chemical documentation, Professor Wolfrom also served on numerous committees and held a number of offices in professional societies. From 1940 until 1945, he was an Official Investigator of the National Defense Research Committee. A member of the American Chemical Society, he served as Chairman of the Columbus Section and also of the Cellulose Division in 1940, and of the Division of Sugar Chemistry in 1948. In 1958, he was chairman of Symposium I of ffie International Union of... 

Other uses of the system, with its convenient linear notation, may lie in the field of chemical documentation i ) a field that urgently needs attention in view of the current exponential rate of incresise of the chemical Hterature. 

Among the chemical applications of computers only very few eire predominantly logic oriented, such as the use of computers in x-ray crystallography and the computation of quantum mechaniccd data, sometimes with an accuracy that, in many cases, suffices to predict some of the physical and chemical behavior of molecules.The advances in chemical documentation by computer storage and retrieval of suitably coded chemical information rely on information oriented programs. ) The recent spectacular successes in computer-assisted systematic evaluation of vast amounts of chemical and physicochemical experimentsd results, is accomplished by computer programs which use mathematical structures and formalisms to some extent, but are stUl mainly information oriented. )... 

Meyer, E. Superimposed screens for the GREMAS system, E. Meyer, paper presented at the FID/IFIP Conference, Rome (1967). The IDC-System for Chemical Documentation. J. Chem. Doc. 9 (2), 109—113 (1969). 

---