KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics.

ABSTRACT:

Background

In order to develop hypothesis on unknown metabolic pathways, biochemists frequently rely on literature that uses a free-text format to describe functional groups or substructures. In computational chemistry or cheminformatics, molecules are typically represented by chemical descriptors, i.e., vectors that summarize information on its various properties. However, it is difficult to interpret these chemical descriptors since they are not directly linked to the terminology of functional groups or substructures that the biochemists use.

Methods

In this study, we used KEGG Chemical Function (KCF) format to computationally describe biochemical substructures in seven attributes that resemble biochemists' way of dealing with substructures.

Results

We established K

SUBMITTER: Kotera M 

PROVIDER: S-EPMC4029371 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature