Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures

Abstract

In a feasibility study, a single conformation 3D version of the Maybridge database (53 471 compounds) has been produced using geometries optimized 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 QSPR… (More)
DOI: 10.1021/ci9801318

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