Chemical Software Trends

The third fundamental component in the QSAR model is the mathematical algorithms. Many methods have been used, and in the last years, there has been an increase of the methods, and hence, quite probably this trend will continue, introducing many other methods [4—6]. Classical QSAR methods, used decades ago, were simple linear relationships. Corwin Hansch has been a pioneer of these methods [2]. An example can be the linear relationship between the fish toxicity and the partition coefficient between octanol and water, called Kow [3]. Kow, and its logarithm, called log P, is still the most popular chemical descriptor used in QSAR models for fish toxicity, and it is the base of software programs used by the US Environmental Protection Agency for fish toxicity [11]. The theoretical assumptions for the use of log P are that (1) octanol mimics the lipophylic component of the fish cell, and (2) the toxic effect is due to the adsorption of the chemical substance into the cell. 

As technology progresses the safety of man-machine systems depends more and more on the quality of the human component (operator). This fact is very obvious in transportation, where the operator (driver) is formally and actually in control of his or her vehicle. In aviation, however, a strong trend towards software control of the aeroplane is already becoming dominant, forcing the operator (pilot) primarily into the role of supervisor or monitor of the automatic control system and into that of trouble-shooter in case of (technical) failure. In this respect a cockpit crew is facing the same situation as for instance a shift of operators in the central control room of a completely computerised chemical process plant. 

The ability of these computational approaches to predict reality is good. A limitation is the cost of the software, which may amount to many thousands of dollars. However, some properties of solutions can be calculated more eheaply than they can be determined experimentally (Section 2.5). Increasing computer power and a lowering of the cost of the hardware indicates a clear trend toward the ability to calculate chemical events. 

The publication record is an appropriate measure of the overall impact of software in both business and nonbusiness environments. Pharmaceutical, chemical, agrochemical, and biotechnology companies have been among the prime purchasers of commercial software. Academicians use these same software packages, which they usually can acquire relatively inexpensively. Although scientists in industry do not experience the same pressure to publish as academicians and therefore tend not to publish the same quantity of papers, many of the leading computational chemists in industry do publish as extensively as their academic counterparts. Thus the scientific literature gives a reasonable measure of the frequency with which software played a role in publications. Comparisons can be made based trends in those frequencies. 

Although not a tutorial. Chapter 5 contains practical information about the present state of molecular modeling, where it has been, and where it appears to be headed. In the first study of its kind, the literature is analyzed to discern trends in the use of common molecular modeling packages and other computational chemistry programs. This essay, written by Dr. Donald B. Boyd, presents data on the frequency of use of software in papers published in the chemical literature from 1982 to the present. The trends will be of interest to those who develop codes and to those who buy the programs. By assessing the scientific impact of chemistry software products, the essay is a unique analysis of the computational chemistry software arena. 

Computational chemistry is, in fact, a moderately expensive discipline. The worldwide market for hardware and software in the chemical arena amounts to hundred of millions of (U.S.) dollars per year. Because participation in computational chemistry research calls for a substantial monetary investment, one might be inclined to think that nations that have earned economic prosperity do most of the computational chemistry. Is this correct Are the less affluent countries unable to participate in computational chemistry research because they lack computers and associated resources To find out, and to look for trends in scientific communication in our discipline, we evaluated some demographics of computational chemistry publications. We asked Which countries publish the most, and what are the epicenters of computational chemistry ... 

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. 

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. 

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