Determining the stability of molecules and condensed phases is the cornerstone of atomistic
modeling, underpinning our understanding of chemical and materials properties and …

Extended reduced graphs provide summary representations of chemical structures using
pharmacophore-type node descriptions to encode the relevant molecular properties …

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 …

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 …

Motivation Structure-based methods for detecting protein-ligand binding sites play a crucial
role in various domains, from fundamental research to biomedical applications. However …

The process of modern drug design would not exist in the current form without computational
methods. They are part of every stage of the drug design pipeline, supporting the search and …

Drug discovery is an extensive and challenging pathway that needs a humungous amount
of funding as well as concerted efforts from interdisciplinary experts. High throughput …

Several applications can be developed when graphs represent objects composed of local
parts and their relations. For instance, chemical compounds are characterised by nodes that …

Studyingmoleculesandpredictingtheirprope… design. Using computers to perform those
analyses is known as cheminformatics. It aims to tackle the dimensionality problem and …

Virtual screening is a well-established part of computer-aided drug design, which heavily
employs similarity search and similarity modeling methods. Most of the popular methods are …