Lattice model for QSAR studies

A system of lattice models that takes into account the structures of molecu les, their form, stereochemical features and their interaction with the enc losing space, is proposed. The local, integral and field structural paramet ers of molecules (more than 20 thousand per compound) are estimated within the proposed framework. An investigation of the utility of these parameters in Quantitative Structure-Activity Relationships (QSAR) has been made usin g several statistical methods (multiple regression analysis, partial least squares (PLS), trend - vector procedure). The efficiency of the proposed ap proach has been examined using a data set derived from the formation of cha rge-transfer complexes of monosubstituted bezens with 1,3,5-trinitrobenzene .