Large-scale reverse docking profiles and their applications.

ABSTRACT:

Background

Reverse docking approaches have been explored in previous studies on drug discovery to overcome some problems in traditional virtual screening. However, current reverse docking approaches are problematic in that the target spaces of those studies were rather small, and their applications were limited to identifying new drug targets. In this study, we expanded the scope of target space to a set of all protein structures currently available and developed several new applications of reverse docking method.

Results

We generated 2D Matrix of docking scores among all the possible protein structures in yeast and human and 35 famous drugs. By clustering the docking profile data and then comparing them with fingerprint-based clustering of drugs, we first showed that our da

SUBMITTER: Lee M 

PROVIDER: S-EPMC3521474 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature