Ligand-Based Virtual Screening Based on the Graph Edit Distance

Ligand-Based Virtual Screening Based on the Graph Edit Distance

Chemical compounds can be represented as attributed graphs. An attributed graph is a mathematical model of an object composed of two types of representations: nodes and edges. Nodes are individual components, and edges are relations between these components. In this case, pharmacophore-type node des...

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Bibliographic Details
Main Authors:	Elena Rica, Susana Álvarez, Francesc Serratosa
Format:	Article
Language:	English
Published:	MDPI AG 2021-11-01
Series:	International Journal of Molecular Sciences
Subjects:	virtual screening molecular similarity extended reduced graph structure activity relationships machine learning graph edit distance
Online Access:	https://www.mdpi.com/1422-0067/22/23/12751

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