Optimal assignment methods for ligand-based virtual screening.

ABSTRACT:

Background

Ligand-based virtual screening experiments are an important task in the early drug discovery stage. An ambitious aim in each experiment is to disclose active structures based on new scaffolds. To perform these "scaffold-hoppings" for individual problems and targets, a plethora of different similarity methods based on diverse techniques were published in the last years. The optimal assignment approach on molecular graphs, a successful method in the field of quantitative structure-activity relationships, has not been tested as a ligand-based virtual screening method so far.

Results

We evaluated two already published and two new optimal assignment methods on various data sets. To emphasize the "scaffold-hopping" ability, we used the information of chemotype clusterin

SUBMITTER: Jahn A 

PROVIDER: S-EPMC2820492 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature