| Abstract
| - In a feasibility study, a single conformation 3D version of the Maybridge database (53 471 compounds) hasbeen produced using geometries optimized with AM1 semiempirical MO-theory. The database entries includefull electrostatic information within the NAO-PC model and can be used to generate spectroscopic andphysical properties using established QSPR models. The data were generated from the original databaseusing custom cleanup software to remove database inconsistencies and, for instance, to isolate the “interesting”ion of ion pairs, 2D to 3D conversion using CORINA and subsequent geometry optimization using VAMP.The complete geometry optimization run was carried out in less than 15 h elapsed time on a Silicon GraphicsOrigin 2000 with 126 processors. The total failure rate for the structure cleanup, 2D to 3D conversion, andgeometry optimization steps was around 1%.
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