Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train graph-to-graph neural network using semi-supervised learning for attributing structure-property relationships. As initial case studies we apply the method to solubility and molecular acidity while checking its consistency in comparison with known experimental chemical data. As final goal, our approach could represent a valuable tool to deal with problems such as activity cliffs, lead optimization and de-novo drug design.

Semi-Supervised GCN for learning Molecular Structure-Activity Relationships / Ragno, Alessio; Savoia, Dylan; Capobianco, Roberto. - (2021). ((Intervento presentato al convegno ELLIS Machine Learning for Molecules Workshop tenutosi a Online.

Semi-Supervised GCN for learning Molecular Structure-Activity Relationships

Alessio Ragno
;
Dylan Savoia;Roberto Capobianco
2021

Abstract

Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train graph-to-graph neural network using semi-supervised learning for attributing structure-property relationships. As initial case studies we apply the method to solubility and molecular acidity while checking its consistency in comparison with known experimental chemical data. As final goal, our approach could represent a valuable tool to deal with problems such as activity cliffs, lead optimization and de-novo drug design.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11573/1635487
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