Computer-assisted development 734 Subject

The goal of the present study was to develop a computer-based cubic section model of the substrate binding domain of HLADH. It was considered that the Jones cubic section model could be refined by use of computer assisted substrate overlay in combination with kinetic data on a wide variety of substrates. As in the Jones approach we used the alcohol products as the surrogate substrate structures. Thus, we determined the low energy conformation of alcohols produced from ketones that have been reported to be reduced by HLADH and for which comparative kinetic data vs cyclohexanol could be calculated. As well, we determined the preferred conformations of all alcohols that would have been produced from ketones subjected to but failing to undergo HLADH reduction. These calculations utilised molecular mechanics (MACROMODEL) and yielded accurate co-ordinates for ali atoms in each alcohol. Where enantiomeric or stereoisomeric alcohols were produced or capable of production, the co-ordinates of each were calculated. 

Several groups have a special interest in chemical information handling, in particular the subjects of chemical structure storage and computer-assisted chemical synthesis. The most remarkable French contribution in this area is the DARC system developed by Jacques-fimile Dubois for molecular encoding and chemical information retrieval. ... 

The comprehensive CAS information system has been developed from all the databases of the Chemical Abstracts Service (Fig. 3). In the following chapters the contents of the numerous information services of the Chemical Abstracts Service will be discussed in detail and, in particular, their use will be demonstrated with the aid of several examples. The success of a literature search - whether manual or computer-assisted - depends on how exactly and, at the same time, flexibly the searcher can state his problem. This means that he must not only find the precise terminology for the chemical fact or substance being sought, but also determine all possible aspects under which the subject of his search could be mentioned or researched. These two considerations must not necessarily be resolved prior to the search for literature. In fact, they constitute the first step in the search itself and can be carried out with the aid of Chemical Abstracts or, more precisely, with the indexes to Chemical Abstracts. However, this necessitates a thorough knowledge of the particular indexes and the searcher must be aware of which information - even in abbreviated form - is contained in which index. 

It is particularly important to gather a large number of search terms, which are closely related to the search topic when carrying out a literature search about a subject as extensive as the Fischer-Tropsch synthesis in order to ensure that even publications, which do not include the term Fischer-Tropsch synthesis, but report on research results of this reaction, are also found. In both manual and computer assisted searches compiling search terms is the most important step, as this is the development of a search profile. Once again the Index Guide is indispensable for this purpose, and every search, whether online or manual, should start with the Index Guide. 

The development of the computer tools and their integration with the subject matter required strong support from Wayne Anderson and the late Cliff Robichaud at Wiley, and Philippe Marchal and his staff at Intellipro. Their assistance is gratefully acknowledged. We also thank the staff at Wiley and Larry Meyer and his staff at Hermitage Publishing Services for their fine work during the production phase. 

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