Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening.

ABSTRACT:

Background

Graph edit distance is a methodology used to solve error-tolerant graph matching. This methodology estimates a distance between two graphs by determining the minimum number of modifications required to transform one graph into the other. These modifications, known as edit operations, have an edit cost associated that has to be determined depending on the problem.

Objective

This study focuses on the use of optimization techniques in order to learn the edit costs used when comparing graphs by means of the graph edit distance.

Methods

Graphs represent reduced structural representations of molecules using pharmacophore-type node descriptions to encode the relevant molecular properties. This reduction technique is known as extended reduced graphs. The screening

SUBMITTER: Garcia-Hernandez C 

PROVIDER: S-EPMC7536799 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature