Properties of Structure Descriptors

Topological descriptors and 3D descriptors calculated in distance space , such as 3D autocorrelation, surface autocorrelation, and radial distribution function [Pg.431]

Descriptor Molecular representation Mathematical representation Inuariance properties [Pg.432]

For the calculation of grid-based descriptors it is necessary to align the ligands in the first step. If the molecules have the same skeleton, the alignment step is not critical. Otherwise, the ahgnment may be biased by the user. [Pg.432]

CODESSA (calculation of a series of difFerent descriptors including quantum chemical descriptors) Semichem Inc. - 7204 Mullen, Shawnee, KS 66216, USA http //www.semichem.com [Pg.433]

CONCORD TRIPOS, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA http //www.tripos.com [Pg.433]

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