ENHANCED 3D-DATABASES - A FULLY ELECTROSTATIC DATABASE OF AM1-OPTIMIZED STRUCTURES

In a feasibility study, a single conformation 3D version of the Maybri dge database (53 471 compounds) has been produced using geometries opt imized with AM1 semiempirical MO-theory. The database entries include full electrostatic information within the NAO-PC model and can be used to generate spectroscopic and physical properties using established Q SPR models. The data were generated from the original database using c ustom cleanup software to remove database inconsistencies and, for ins tance, to isolate the ''interesting'' ion of ion pairs, 2D to 3D conve rsion using CORINA and subsequent geometry optimization using VAMP. Th e complete geometry optimization run was carried out in less than 15 h elapsed time on a Silicon Graphics Origin 2000 with 126 processors. T he total failure rate for the structure cleanup, 2D to 3D conversion, and geometry optimization steps was around 1%.