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q-bio.BM2022★ 1 cited
Semi-Supervised GCN for learning Molecular Structure-Activity Relationships
Alessio Ragno, Dylan Savoia, Roberto Capobianco
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…
q-bio.BM2022
Molecule Generation from Input-Attributions over Graph Convolutional Networks
Dylan Savoia, Alessio Ragno, Roberto Capobianco
It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can hel…