Computer-aided Drug Design
Abstract
The selective character of the binding and reactivity of key biological molecules is essential for life. Properly understood, such selectivity can be exploited in the design of drugs, novel antibodies or enzymes, sensors, or a host of other materials or devices. This talk will provide a brief overview of how computer simulations can be used quantitatively to interpret the selectivity of molecular behavior. Particular emphasis will be placed on proper accounting of the flexibility of the receptor in the design of ligands. The potential of new generations of computing hardware and methodology to dramatically transform this area of work will be emphasized.
About the speaker
Prof. J. Andrew McCammon received his PhD from Harvard University in 1976, and was postdoctoral fellow there until 1978. He was faculty of Chemistry at the University of Houston from 1978 to 1994. He joined the University of California at San Diego in 1995, and is currently Joseph E. Mayer Chair Professor of Theoretical Chemistry, Distinguished Professor of Chemistry and Biochemistry and Distinguished Professor of Pharmacology.
Prof. McCammon's research focuses on statistical mechanics and computational chemistry, with applications to biological systems. He has invented theoretical methods for accurately predicting and interpreting molecular recognition, rates of reactions, and other properties of chemical systems. These methods play a growing role in the design of new drugs and other materials. In the 1980’s, he guided the establishment of the computer-aided drug discovery program of Agouron Pharmaceuticals (now Pfizer Global Research and Development, La Jolla Laboratories), and contributed to the development of the widely prescribed HIV-1 protease inhibitor, Viracept (nelfinavir). His research group’s studies of HIV-1 integrase flexibility contributed to the discovery of the first in a new class of antiviral drugs named Isentress (raltegravir). He is the co-author of the book Dynamics of Proteins and Nucleic Acids, and is the author or co-author of more than 700 publications in theoretical chemistry and biochemistry.
Prof. McCammon received numerous awards including the first George Herbert Hitchings Award for Innovative Methods in Drug Design from the Burroughs Wellcome Fund, the Smithsonian Institution’s Information Technology Leadership Award for Breakthrough Computational Science, and the National Award for Computers in Chemical and Pharmaceutical Research from the American Chemical Society. He is a Member of the US National Academy of Sciences, and a Fellow of the American Academy of Arts and Sciences, the American Association for the Advancement of Science, the American Physical Society, and the Biophysical Society.
