Examination of the Employment Environment for Computational Chemistry

Reviews in Computational Chemistry

Volumn 18, Issue , 2002, Pages 293-319

  Boyd, Donald B ^a   Lipkowitz, Kenny B ^a  

^a INDIANA UNIVERSITY   (United States)

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EID: 67149086112     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (34)

1. D.B. Boyd and K.B. Lipkowitz, in Reviews in Computational Chemistry, K.B. Lipkowitz and D.B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol.12, pp.v-xiii. Preface.
2. See, for example, the websites of the Computational Chemistry List (http://www.ccl.net/chemistry/, e-mail chemistry@ccl.net) and of the QSAR and Modelling Society (htrp:// www.ndsu.nodak.edu/qsar-soc/, e-mail qsar-society@accelrys.com). For other relevant URLs and a brief introductory guide to the use of the World Wide Web, see D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol.11, pp. 373-399. Appendix: Compendium of Software and Internet Tools for Computational Chemistry.
3. For those who might be tempted to try, it is not easy to tell from data mining of the chemical literature when theoretical chemistry started to be used for pharmaceutical discovery. This difficulty arises because the early research was sometimes delayed five or more years before it was published, and much work in industry simply goes unpublished because of lack of time to write papers. Because patent lawyers at companies must approve all disclosures and those attorneys (and corporate management) did not always understand the significance and potential utility, if any, of the early calculations, the lawyers tended to be overly cautious. For instance, work on antibacterial agents was performed many years before it was published: R. B. Hermann, J. Antibiot., 26, 223 (1973).
4. Structure-Activity Correlations in the Cephalosporin C Series Using Extended Hückel Theory and CNDO/2. Some of the pitfalls encountered in data mining the literature were discussed by K. B. Lipkowitz and D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2001, Vol.17, pp. 255-357. Appendix: Books Published on the Topics of Computational Chemistry.
5. Although the problems of working with medicinal chemists have been a standard topic of informal discussion among computational chemists for decades, the subject has been alluded to only infrequently in formal talks and in the literature. An extensive discussion of the problems is in a paper by J. P. Snyder, Med. Res. Rev., 11, 641 (1991).
6. Computer-Assisted Drug Design. Part I. Conditions in the 1980s. Snyder, based on having seen the problems recurring at two different pharmaceutical companies, recommended more effective means of managing computational chemistry assets in industry. An intended Part II has not been published by Snyder, but his viewpoints and those of computational chemistry leaders at other companies are recorded in two documents. One is a summary of a managerial Workshop on Molecular Design Strategies in New Drug Discovery: The Computer-Aided Drug Discovery - Medicinal Chemistry Partnership, June 27-28, 1992, Mackinac Island, Michigan.
7. The second document is the transcript of a panel discussion on the Medchem-CADD Partnership, J. P. Snyder, G. Maggiora, and P. Gund, Organizers, Symposium on Molecular Design Strategies in New Drug Discovery, Medicinal Chemistry Division, 204th National Meeting of the American Chemical Society, Washington, DC, August 26,1992.
8. See also: P. Gund, G. Maggiora, and J. P. Snyder, Chem. Design Automation News, 7(11), 30 (1992).
9. Approaches for Integrating CADD Strategies into Pharmaceutical R&D. S. Borman, Chem. Eng..Neivs, Oct. 5, 1992, p. 59. Role of Computers in Drug Discovery Analyzed.
10. Three other commentaries can be found: R. W. Counts, Comput.-Aided Mol. Design, 5, 167 (1991).
11. Do You Believe in Wavefunctions? R. W. Counts, Comput.-Aided Mol. Design, 5, 381 (1991).
12. Corporate Structure and Computational Chemistry. D. B. Boyd and K. B. Lipkowitz, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol.5, pp. v-ix. Preface.
13. D. B. Boyd, in Rational Molecular Design in Drug Research, Proceedings of the Alfred Benzon Symposium No.42 (Copenhagen, June 8-12, 1997), T. Liljefors, F. S. Jorgensen, and P. Krogsgaard-Larsen, Eds., Munksgaard, Copenhagen, 1998, pp. 15-23. Progress in Rational Design of Therapeutically Interesting Compounds.
14. See also update by D. B. Boyd, Modern Drug Discovery, November/December, 1998, pp. 41-48. Rational Drug Design: Controlling the Size of the Haystack. In contrast, less than a decade earlier there were relatively few cases of computed-aided molecular design leading to a marketable product, and most of those successes were fruits of QSAR.
15. See: D. B. Boyd, in Revietvs in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol.1, pp. 355-371. Successes of Computer-Assisted Molecular Design.
16. J. Bartlett, Bartlett's Familiar Quotations, 16th ed., J. Kaplan, Ed., Little, Brown, Boston, 1992, p. 575.
17. D. B. Boyd, Quantum Chemistry Program Exchange (QCPE) Bulletin, 5, 85-91 (1985). Profile of Computer-Assisted Molecular Design in Industry.
18. Chem, Eng. News, October 29, 2001, pp. 29-58. Facts and Figures for Chemical R&D.
19. D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol.6, pp. 317-354. Molecular Modeling Software in Use: Publication Trends.
20. D. C. Spellmeyer, personal communication (2002).
21. A.J. Holder, Holder, COMP Newsletter, Fall 2001, S. Kenner, Ed., published with Abstracts of the Division of Computers in Chemistry, 222nd American Chemical Society National Meeting, Chicago, IL, Aug. 26-30, 2001. See also http://www.chemistry.org, http://membership.acs.org/COMP/, and American Chemical Society Annual Report 2001, Washington, DC.
22. Chem. Eng. News, November 12, 2001, pp. 38-63. Employment Outlook 2002.
23. According to American Chemical Society data published in Ref. 8, pharmaceutical companies in the United States employ about 27% of industrial chemists. The National Science Foundation estimates that roughly half the 82, 700 R&D scientists and engineers employed in the so-called "chemical sector" of industry in January 2000 were employed by pharmaceutical companies.
24. Whereas scientific progress is certainly driven by altruism and a quest for the eureka moment, it is also driven by cupidity and self-interest.
25. T. I. Oprea and C. L. Waller, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol.11, pp. 127-182. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships.
26. G. Greco, E. Novellino, and Y. C. Martin, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol.11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships.
27. Data from the National Science Foundation, as summarized in Ref. 8.
28. Basic economics: The law of supply and demand is fundamental to an understanding of economics (and human nature). The price of goods or services will increase in proportion to how much demand there is for those items. The price of goods or services will increase inversely proportional to the supply. Thus, in a free market, the price will fall when there is less demand or an oversupply. Unlike a physical law, the law of supply and demand is a rough generality; exceptions occur. The concepts of industry, academia, and government are easily misunderstood. A corporation is just a subset of the world's population working together toward a set of common goals for their mutual benefit. The value of their efforts is measured in large part by the excess of their income (sales) over the cost to produce their goods and services. Money is a measure of value and flows to those companies (or organizations or individuals) who are perceived by others as offering a desirable product or service.
29. (See, e.g., J. P. Jones, The Scientist, February 4, 2002, p. 12. Letter to the Editor.). Nonprofit organizations differ from corporations in that the former are usually designed to spend all available funds, so that there is no profit to report. Most economic "organisms", be it a corporation, a nonprofit organization, or government, have a tendency to try to grow. Free competition, where it exists, weeds out those organizations that fail to deliver goods and services efficiently or that fail to offer goods and services that are wanted. Capitalism has proven effective at catalyzing progress because the system is congruent with the human spirit to make individual choices (freedom) and the desire to improve oneself (opportunity).
30. Data from the National Center for Education Statistics, National Science Foundation, and the American Chemical Society, as summarized in Ref. 11.
31. Data from the United States Patent & Trademark Office as summarized in Ref. 11.
32. M. Saunders, U.S. Patent 4,855,931, August 8,1989. Stochastic Method for Finding Molecular Conformations.
33. Chem. Eng. Neivs, August 20, 2001, pp. 51-58. Salary Survey.
34. Chem. Eng. News, March, 18, 2002, pp. 51-54. 2001 Starting Salary Survey.