Downloaded by KAOHSIUNG MEDICAL UNIV on June 10, 2018 | https://pubs.acs.org Publication Date: November 14, 1989 | doi: 10.1021/bk-1989-0413.pr001
Preface S E V E R A L Y E A R S A G O , O N E O F US (P.S.M.) participated in a 1984 ACS Symposium Series book that described quantitative structure-activity relationship (QSAR) research (Pesticide Synthesis Through Rational Approaches, A C S Symposium Series 255, edited by Philip S. Magee, Gustave K. Kohn, and Julius J. Menn). The prevalent theme at that time was drug and pesticide design, and our book fell into this category. Now it is increasingly clear that structure-activity relationship studies in the hands of the best investigators are also addressing mechanisms in both simple and complex biochemical systems. The classical approaches of experimental kinetic, equilibrium, and isotopic studies still form the basis of mechanistic proof that is acceptable to the scientific community. However, the data developed in these and related studies can be extended by statistical and modeling techniques to provide mechanistic inferences beyond experimental results. Such inferences are probabilistic in nature and do not enjoy the same standing as experimental proof. What they do provide are clear working hypotheses that point the way to new experimental designs. This book addresses the inferential approach to extending mechanistic insight by developing relations from raw, experimental data and molecular structure. Among other changes in recent years is the lowering of conceptual barriers among medicinal, agrochemical, and environmental problems. These problems address analogous underlying mechanisms where cuticle penetration, transport, active-site binding, and irreversible processes can be described by a common model. Moreover, scientists in each area employ related experimental methods and identical computer-assisted methods for developing structure-activity relationship models. This book reflects the merging of these apparently diverse fields under a canopy of common mechanistic events. The editors of this volume are typical of many in the QSAR field, working alone, without immediately close colleagues. Each of us practices and teaches within the general fields of modeling and statistical QSAR. Though physically separated, we converse by letter, telephone, and modem. We like to call ourselves Research Triangle-West.
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Magee et al.; Probing Bioactive Mechanisms ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
PHILP S.
MAGEE
BIOSAR Research Project Vallejo, CA 94591 and School of Medicine University of California San Francisco, CA 94143
Downloaded by KAOHSIUNG MEDICAL UNIV on June 10, 2018 | https://pubs.acs.org Publication Date: November 14, 1989 | doi: 10.1021/bk-1989-0413.pr001
D O U G L A S R. H E N R Y
Molecular Design limited 2132 Farallon Drive San Leandro, CA 94577 J O H N H. B L O C K
College of Pharmacy Oregon State University Corvallis, OR 97331-3507 June 29, 1989
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Magee et al.; Probing Bioactive Mechanisms ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
