Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.

ABSTRACT:

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Background

To improve the utility of PubChem, a public repository containing biological activities of small molecules, the PubChem3D project adds computationally-derived three-dimensional (3-D) descriptions to the small-molecule records contained in the PubChem Compound database and provides various search and analysis tools that exploit 3-D molecular similarity. Therefore, the efficient use of PubChem3D resources requires an understanding of the statistical and biological meaning of computed 3-D molecular similarity scores between molecules.

Results

The present study investigated effects of employing multiple conformers per compound upon the 3-D similarity scores between ten thousand randomly selected biologically-tested compounds (10-K set) and between n

SUBMITTER: Kim S 

PROVIDER: S-EPMC3537644 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature