COLLOQUIUM Department of Computer Science and Engineering University of South Carolina Addressing Molecular Design and Related Informatics Challenges in Ag and Pharma Salvatore Profeta, Jr. Department of Basic Pharmaceutical Sciences University of South Carolina Date: October 31, 2003 (Friday) Time: 3:30-4:30PM Place: Swearingen 1A03 (Faculty Lounge) Abstract The pressures to discover and commercialize better Agricultural and Pharmaceutical products have escalated over the last decade to unprecedented levels. Yet, the rate of approval of new drugs and agricultural products has declined precipitously during the period. The impact of these economic factors has trickled down to discovery scientists in the form of the “do more with less, faster” edict. The bottom line is that information technologies and computing infrastructure are absolutely critical to the operation of a research unit, and the impact of this can be readily seen in the evolution of technologies in molecular modeling and chemical informatics. In the first part of the talk the speaker will review the types of challenges faced in reconstituting the Computer Assisted Molecular Design group at Monsanto’s Ag Division, with an emphasis on the integration of the various disciplines through the creation of an informatics backbone. Examples of the type of data, visualization and computing requirements will be presented. In the second part of the talk, the speaker will describe a similar challenge of addressing the development of computational chemistry and chemical informatics infrastructure at Millennium Pharmaceuticals when this organization began its transition from being a biotech gene factory to a full fledged pharmaceutical company. While the overall discovery paradigm in Pharma and Ag are similar, as are the technologies used to address the requirements, the scale of data handling is generally significantly greater in Pharma, and this drives a great deal of the economics of funding these activities. Some thoughts about where technology may be going will be presented to stimulate discussion. Salvatore (“Sal”) Profeta received his B.A. (1973) in pharmaceutical chemistry at Temple University and completed his Ph.D. (1978) in physical and organic chemistry at the University of Georgia, working on the development of the MMI and MM2 force fields with Professor N. L. Allinger. After several years in various academic positions at Florida State University, the University of California at San Francisco, and Louisiana State University, Dr. Profeta joined, in 1984, Allergan Pharmaceuticals as a Senior Scientist. There, he was involved in the development of several drugs, including Tazorac™. In 1987, Sal accepted a position with Glaxo, Inc. as Project Manager for their CAMM/CADD group. At Glaxo, he rose through the ranks to Chemistry Systems Development Director. He justified and developed a staff of ten professionals who were responsible for designing, planning, acquiring, installing and maintaining one of the most complete collections of commercial drug discovery software (and associated hardware) in the world, and he and his staff were instrumental in the design of several clinical candidates and the ultra-short acting sedative, Ultiva™. In 1993, Sal moved to the North Carolina Supercomputing Center (NCSC) at MCNC where he served as Director. In the spring of 1996, Monsanto Life Sciences tapped Sal to rejuvenate their computational chemistry program in the Ag Division of the company, where he remained until the division closed in 2000. Subsequently, he assumed the position of Director of Computational and Structural Chemistry and Cheminformatics at Millennium Pharmaceuticals. By August 2003, he was ready to return to academia, and he is now Associate Professor of Medicinal Chemistry in the College of Pharmacy at the University of South Carolina.