Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules.

ABSTRACT:

Motivation

Most of the previous data mining studies based on the NCI-60 dataset, due to its intrinsic cell-based nature, can hardly provide insights into the molecular targets for screened compounds. On the other hand, the abundant information of the compound-target associations in PubChem can offer extensive experimental evidence of molecular targets for tested compounds. Therefore, by taking advantages of the data from both public repositories, one may investigate the correlations between the bioactivity profiles of small molecules from the NCI-60 dataset (cellular level) and their patterns of interactions with relevant protein targets from PubChem (molecular level) simultaneously.

Results

We investigated a set of 37 small molecules by providing links among their bioactivi

SUBMITTER: Cheng T 

PROVIDER: S-EPMC2971579 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature