Successful application of the QSAR paradigm in discovery programs

• Main Author: Plummer, E.L. (FMC Corporation, Princeton, NJ.)
• Format: Book
• Language: English
• Published: Washington, DC (USA) American Chemical Society 1995
• Subjects: PESTICIDE; PLAGUICIDAS
• ISBN: 9780841233218; 0841233217

The Quantitative Structure-Activity Relationship (QSAR) approach, first described by Corwin Hansch and Toshio Fujita thirty years ago remains central to pesticide design. The successful application of this paradigm in the discovery of new pesticides depends on two key elements: statistical experimental design and effective computational tools. These tools must be available to bench scientists in a form that they can readily apply in the course of their daily design efforts. This report will describe a system that laboratory scientists have used for over ten years in our laboratory. Key components of this system are: Database tools to automatically integrate physicochemical parameters and biological data Experimental design tools for application of statistical experimental designs Analysis tools for pattern recognition and Free-Wilson and regression analyses The report will illustrate the application of the approach to actual research programs. This will include application of cluster analysis, sequential simplex, and central composite designs to rapidly advance pesticide design projects