STRUCTURE-ACTIVITY-RELATIONSHIPS ON PESTICIDES - A DEVELOPMENT IN METHODOLOGY AND ITS SOFTWARE SYSTEM

An overview of the project ''Computer-Aided Molecular Design of Pestic ide'' running in LCC, Chinese Academy of Sciences, is presented. In th is paper, the authors propose a structural frame model (SFM) method fo r numeralization of structural factors and report a user-friendly soft ware named ''Computer-Aided Screening of Agricultural Chemicals' (CASA C) developed by LCC, including a prototype of structure-activity datab ase (S-ADB) to support SAR/QSAR studies and computer-aided molecular d esign. Some typical case studies on herbicides, insecticides, and chem ical hybridizing agents have been represented. The paper is focused on the SFM method for superimposing structural information and noteworth y functions of the CASAC system (version 1991).