Computers, pharmaceutical industry

Thus, this fifteenth volume focuses on quantum chemistry, an area that many consider to be the central core of computational chemistry. However, as theoretical chemists quickly learn if they are hired into the pharmaceutical industry, computational chemistry is much more than quantum chemistry. Accordingly, our next volume (Volume 16) will focus on some modern computational tools and concepts used in molecular design. 

The U.K. Pharmaceutical Industry Computer Systems Validation Forum (PICSVF — also known as the U.K. FORUM) was established in 1991 to facilitate the exchange of validation knowledge and to promote the development of a supplier guide for computer systems validation projects. Suppliers were struggling to imderstand and implement the various interpretations and requirements of GxP presented by companies. The guide was a collaborative effort between pharmaceutical companies and the U.K. MCA supplier organizations were not directly involved. 

PICSVF U.K. Pharmaceutical Industry Computer System Validation Forum... 

Rotstein G.E., Papageorgiou L.G., Shah N., Murphy D.C. and Mustafa R. 1999. A product portfolio in the pharmaceutical industry, Comput. Chem. Eng., S23, S883-S886. 

A complex nature of the pharmaceutical solid-state landscape imposes a series of challenges on the pharmaceutical industry. Computational modeling enables better nnderstanding of the fundamentals of solid-state chemistry and allows an enriched selection of solid form with desired physicochemical and processing properties. 

Levis, A., Papageorgiou, L. G. (2004). A hierarchical solution approach for multi-site capacity planning under uncertainty in the pharmaceutical industry. Computers and Chemical Engineering, 28,707-725. 

There are thousands of commercial spectrometers in use today in materials analysis, chemistry, and ph) ics laboratories. The largest concentrations are in the US and Japan. They are used in universities, the semiconductor and computer industries, and the oil, chemical, metallurgical, and pharmaceutical industries. 

Owing to the personal interest and experience of the authors, the emphasis in this chapter is on using computers for drug discovery. But the use of computers in laboratory instruments and for analysis of experimental and clinical data is no less important. This chapter is written with young scientists in mind. We feel it is important that the new investigator have an appreciation of how the field evolved to its present circumstance, if for no other reason than to help steer toward a better future for those scientists using or planning to use computers in the pharmaceutical industry. 

Computational chemists in the pharmaceutical industry also expanded from their academic upbringing by acquiring an interest in force field methods, QSAR, and statistics. Computational chemists with responsibility to work on pharmaceuticals came to appreciate the fact that it was too limiting to confine one s work to just one approach to a problem. To solve research problems in industry, one had to use the best available technique, and this did not mean going to a larger basis set or a higher level of quantum mechanical theory. It meant using molecular mechanics or QSAR or whatever. 

The 1990s was a decade of fruition because the computer-based drug discovery work of the 1980s yielded an impressive number of new chemical entities reaching the pharmaceutical marketplace. We elaborate on this statement later in this section, but first we complete the story about supercomputers in the pharmaceutical industry. 

As the twentieth century came to a close, the job market for computational chemists had recovered from the 1992-1994 debacle. In fact, demand for computational chemists leaped to new highs each year in the second half of the 1990s [135]. Most of the new jobs were in industry, and most of these industrial jobs were at pharmaceutical or biopharmaceutical companies. As we noted at the beginning of this chapter, in 1960 there were essentially no computational chemists in industry. But 40 years later, perhaps well over half of all computational chemists were working in pharmaceutical laboratories. The outlook for computational chemistry is therefore very much linked to the health of the pharmaceutical industry itself. Forces that adversely affect pharmaceutical companies will have a negative effect on the scientists who work there as well as at auxiliary companies such as software vendors that develop programs and databases for use in drug discovery and development. 

Over the last four decades, we have witnessed waves of new technologies sweep over the pharmaceutical industry. Sometimes these technologies tended to be oversold at the beginning and turned out to not be a panacea to meet the quota of the number of new chemical entities that each company would like to launch each year. Experience has shown that computer technology so pervasive at one point in time can almost disappear 10 years later. 

In addition to the increased precision in the communication between the researcher and the programmer, there will be an increase in the accuracy of the data involved in the research. As Mason [23] pointed out early on in the history of computer use, authenticity and correctness are necessary for accuracy. One current controversy in the pharmaceutical industry, in fact, depends on accuracy, which in turn affects liability. People in and out of the industry are discussing how best to make research visible to potential users of drugs. 

In short, we return to C. P. Snow s recommendation that the scientist and humanist converse more. The conversations, analysis, and discussion should include the third culture, the technologist. Therefore, although we have not provided specihc and detailed analysis of issues related to computer use in the pharmaceutical industry, believing as we do that that sort of analysis is for the specialized philosopher doing conceptual analysis in computers ethics, we do urge that applied philosophers be part of the research team. Also, in the dynamic and flexible world of technology, applied philosophers—not just the people in the held of computers—should help draft policy statements and codes of conduct. 

POWERFUL, PREDICTIVE, AND PERVASIVE THE FUTURE OF COMPUTERS IN THE PHARMACEUTICAL INDUSTRY... 

Although, as stated at the beginning of this chapter, novel IT strategies cannot transform the pharmaceutical industry the discovery, development, and delivery to the patient of innovative new medicines meeting a variety of unmet medical needs is entirely dependent on the successful implementation and integration of powerful, predictive, and pervasive computing. 

Within the pharmaceutical industry we have progressed from the point where computers in the laboratory were rarely present or used beyond spreadsheet calculations. Now computers are ubiquitous in pharmaceutical research and development laboratories, and nearly everyone has at least one used in some way to aid in his or her role. It should come as no surprise that the development of hardware and software over the last 30 years has expanded the scope of computer use to virtually all stages of pharmaceutical research and development (data analysis, data capture, monitoring and decision making). Although there are many excellent books published that are focused on in-depth discussions of computer-aided drug design, bioinformatics, or other related individual topics, none has addressed this broader utilization of... 

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