PubChem3D: conformer ensemble accuracy.

ABSTRACT:

Unlabelled

Background

PubChem is a free and publicly available resource containing substance descriptions and their associated biological activity information. PubChem3D is an extension to PubChem containing computationally-derived three-dimensional (3-D) structures of small molecules. All the tools and services that are a part of PubChem3D rely upon the quality of the 3-D conformer models. Construction of the conformer models currently available in PubChem3D involves a clustering stage to sample the conformational space spanned by the molecule. While this stage allows one to downsize the conformer models to more manageable size, it may result in a loss of the ability to reproduce experimentally determined "bioactive" conformations, for example, found for PDB ligands. This

SUBMITTER: Kim S 

PROVIDER: S-EPMC3547714 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature