Optimization and visualization of the edge weights in optimal assignment methods for virtual screening.

ABSTRACT:

Background

Ligand-based virtual screening plays a fundamental part in the early drug discovery stage. In a virtual screening, a chemical library is searched for molecules with similar properties to a query molecule by means of a similarity function. The optimal assignment of chemical graphs has proven to be a valuable similarity function for many cheminformatic tasks, such as virtual screening. The optimal assignment assumes all atoms of a query molecule to be equally important, which is not realistic depending on the binding mode of a ligand. The importance of a query molecule's atoms can be integrated in the optimal assignment by weighting the assignment edges. We optimized the edge weights with respect to the virtual screening performance by means of evolutionary algorithms. Fur

SUBMITTER: Rosenbaum L 

PROVIDER: S-EPMC3639874 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature