Orthologue chemical space and its influence on target prediction.

ABSTRACT:

Motivation

In silico approaches often fail to utilize bioactivity data available for orthologous targets due to insufficient evidence highlighting the benefit for such an approach. Deeper investigation into orthologue chemical space and its influence toward expanding compound and target coverage is necessary to improve the confidence in this practice.

Results

Here we present analysis of the orthologue chemical space in ChEMBL and PubChem and its impact on target prediction. We highlight the number of conflicting bioactivities between human and orthologues is low and annotations are overall compatible. Chemical space analysis shows orthologues are chemically dissimilar to human with high intra-group similarity, suggesting they could effectively extend the chemical space model

SUBMITTER: Mervin LH 

PROVIDER: S-EPMC5870859 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature