Chemical Databases Hardware

It would be pure speculation to estimate the impact of changes in hardware and operating systems on chemical information management. Presently, Sun Microsystems is probably the dominant Unix system in chemical database management, largely because of their network presence and their support of Java. Microsoft has released their Windows XP operating system, which merges the Win-... 

The chemical database technology described above is fragmented. Scientists had to know the details of several systems, some of which utilised dissimilar hardware, in order to utilise them for their research. The chemical/pharmaceutical industry needed and was asking for an integrated chemical-scientific database system that treated chemical and biological database needs and that adapted easily to their applications. ... 

In addition to the computer software and hardware trends that will impact chemical-scientific database systems in the future, trends in chemistry will also impact them. The disciplines of genetic engineering and polymer chemistry have special needs for chemical database technology, as do computational chemistry and patent applications. The chemical/pharmaceutical industry will enjoy important gains in productivity when these needs are better provided for. 

Current research trends indicate that the development of new representation schemes and search algorithms will continue (a) in support of combinatorial library design and manipulation (b) targeting small molecule and macromolecular 3D structural data and (c) other novel chemical IR concepts which are unknown at present. Improved search performance is inevitable and necessary, since the size of chemical databases will continue to increase. These enhancements will be a consequence of algorithm design, improved data representation, and faster computer hardware. 

It can be said that these three main strategies have been applied equally and very often in combination. Basically, the first approach implies the use of a faster computer or a parallel architecture. To some extent it sounds like a brute force approach but the exponential increase of the computer power observed since 1970 has made the hardware solution one of the most popular approaches. The Chemical Abstracts Service (CAS) [10] was among first to use the hardware solution by distributing the CAS database onto several machines. 

With better hardware and software, more exact methods can be used for the representation of chemical structures and reactions. More and more quantum mechanical calculations can be utilized for chemoinformatics tasks. The representation of chemical structures will have to correspond more and more to our insight into theoretical chemistry, chemical bonding, and energetics. On the other hand, chemoinformatics methods should be used in theoretical chemistry. Why do we not yet have databases storing the results of quantum mechanical calculations. We are certain that the analysis of the results of quantum mechanical calculations by chemoinformatics methods could vastly increase our chemical insight and knowledge. 

Budgeting. These changes in the storage and retrieval of chemical information requite that Hbraries and information centers now consider not only what should be purchased but also what monies should be allocated for the purchase of information in nonprint formats such as CD-ROMs (compact disk read-only memory) and on-line databases. Coupled with this is budgeting for the cost of hardware and software to enable the rapid and cost-effective deHvery of needed information (15). The geometric increase in sources, both printed and on-line, has increased the role of information speciaHst as an expert in the deHvery of chemical information. Retrieval from increasingly diverse and complex sources becomes the paramount issue for searchers of chemical Hterature in the 1990s. 

There are disadvantages too. Some databases do not include all of the material available in conventional form for example, much of the early Chemical Abstracts is not available on-line. Another problem is that the software for on-line searching is relatively complex, so it is more difficult to learn and, as a result, on-line searches by inexperienced users can be unreliable. The increasing use of personal computers and graphical input and output have made database searching much easier but a good understanding of the software is stUl essential. Finally the cost of hardware, software, consumables, and the searches themselves, can be considerable. 

Profile Chemical Design is one of the oldest molecular modeling and database companies. Founded in 1983, the company reported over 700 installations of its software worldwide in 1997. Hardware sales were a strong component of its business in its early years however, in 1990, the company moved into database software development and phased out hardware sales. In addition to the UK location, offices are also located in the United States and Germany. 

Cambridge Structural Database System - Crystallographic database with associated retrieval, analysis and display software, hardware supported DEC VAX and limited generic computer support, available from Cambridge Crystallographic Data Centre, University Chemical Laboratory, Lensfield Road, Cambridge CB2 lEW, U.K. 

By the time of writing, trends within the chemical/pharmaceutical industry and the computer industry have led to standards and de facto standards for software and hardware. These are influencing the new technology appropriate for the chemical/ pharmaceutical industry. The primary areas of this new technology are in computer hardware and operating systems, computer software environments, relational database management systems (RDBMS), computer networks and distributed systems, and chemistry. 

Back-end Processors. An increasing number of hardware vendors supply back-end and parallel processors. These processors usually connect to mini/mainframe computers and increase the throughput of the system for critical operations. Examples are back-end processors that serve as database machines and parallel processors for use with certain numeric-computation algorithms. Many of these processors use the UNIX operating system, so programs common to the chemical/pharmaceutical industry must be converted for use on them. 

In Figure 8, each circle depicts a hardware component of a departmental or site-wide computer system. The union of all circles for all departments and sites represents the computer system of a chemical/pharmaceutical company. Intersecting circles indicate hardware component interactions. Since each department and site may have a unique hardware configuration, it is difficult to design a chemical-scientific database system that treats all unions and intersections. A chemical-scientific database system that is adaptable a wide range of computers, workstations, PC s, terminals, and networks is a good solution to this difficulty. 

---