Pubblicazioni

Essential Oils as Antimicrobials against Acinetobacter baumannii: Experimental and Literature Data to Definite Predictive Quantitative Composition–Activity Relationship Models Using Machine Learning Algorithms

2025 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Astolfi, Roberta; Oliva, Alessandra; Raffo, Antonio; Sapienza, Filippo; Ragno, Alessio; Proia, Eleonora; Mastroianni, Claudio M; Luceri, Cristina; Bozovic, Mijat; Mladenovic, Milan; Papa, Rosanna; Bottoni, Patrizia; Mazzinelli, Elena; Nocca, Giuseppina; Ragno, Rino

Compact assessment of molecular surface complementarities enhances neural network-aided prediction of key binding residues

2025 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Grassmann, Greta; Di Rienzo, Lorenzo; Ruocco, Giancarlo; Miotto, Mattia; Milanetti, Edoardo

Estimation of Ligand Binding Free Energy Using Multi-eGO

2025 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Stegani, Bruno; Scalone, Emanuele; Bacǐćtoplek, Fran; Löhr, Thomas; Gianni, Stefano; Vendruscolo, Michele; Capelli, Riccardo; Camilloni, Carlo

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