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

Voronoi Tessellation as a Tool for Predicting the Formation of Deep Eutectic Solvents

2024 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Cappelluti, Francesco; Gontrani, Lorenzo; Mariani, Alessandro; Galliano, Simone; Carbone, Marilena; Bonomo, Matteo

Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243

2023 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Costa, F.; Ocello, R.; Guardiani, C.; Giacomello, A.; Masetti, M.

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning

2023 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Buterez, D.; Janet, J. P.; Kiddle, S. J.; Lio, P.

Bovine serum amine oxidase and polyamine analogues: chemical synthesis and biological evaluation integrated with molecular docking and 3-D QSAR studies

2022 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Ragno, Rino; Anna, Minarini; Proia, Eleonora; Antonini, Lorenzo; Andrea, Milelli; Vincenzo, Tumiatti; Marco, Fiore; Fino, Pasquale; Rutigliano, Lavinia; Fioravanti, Rossella; Tahara, Tomoaki; Pacella, Elena; Greco, Antonio; Canettieri, Gianluca; Maria Luisa Di Paolo, ; Agostinelli, Enzo

Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs

2022 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Balasco, Nicole; Paladino, Antonella; Graziano, Giuseppe; D'Abramo, Marco; Vitagliano, Luigi

Quaternary structure transitions of human hemoglobin. An atomic-level view of the functional intermediate states

2021 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Balasco, N.; Alba, J.; D'Abramo, M.; Vitagliano, L.

Human Estrogen Receptor α Antagonists. Part 1: 3-D QSAR-Driven Rational Design of Innovative Coumarin-Related Antiestrogens as Breast Cancer Suppressants through Structure-Based and Ligand-Based Studies

2021 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Mihović, Nezrina; Tomašević, Nevena; Matić, Sanja; Mitrović, Marina M; Kostić, Danijela A; Sabatino, Manuela; Antonini, Lorenzo; Ragno, Rino; Mladenović, Milan

Simulated epidemics in 3D protein structures to detect functional properties

2020 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Miotto, Mattia; Di Rienzo, Lorenzo; Corsi, Pietro; Ruocco, Giancarlo; Raimondo, Domenico; Milanetti, Edoardo

Quantitative characterization of binding pockets and binding complementarity by means of Zernike descriptors

2020 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Di Rienzo, Lorenzo; Milanetti, Edoardo; Alba, Josephine; D’Abramo, Marco

Assessment of the cruzain cysteine protease reversible and Irreversible covalent inhibition mechanism

2020 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Silva, José Rogério A; Cianni, Lorenzo; Araujo, Deborah; Batista, Pedro Henrique Jatai; de Vita, Daniela; Rosini, Fabiana; Leitão, Andrei; Lameira, Jerônimo; Montanari, Carlos A

In Memory of Maurizio Botta: his Contribution to the Development of Computer-Aided Drug Design

2019 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Mori, M.; Manetti, F.; Botta, B.; Tafi, A.

Understanding the molecular determinant of reversible human monoamine oxidase B inhibitors containing 2H-chromen-2-one core: structure-based and ligand-based derived three-dimensional quantitative structure-activity relationships predictive models

2017 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Mladenović, Milan; Patsilinakos, Alexandros; Pirolli, Adele; Sabatino, Manuela; Ragno, Rino

Molecular Dynamics Simulations and Structural Analysis of Giardia duodenalis 14-3-3 Protein-Protein Interactions

2015 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Cau, Ylenia; Fiorillo, Annarita; Mori, Mattia; Ilari, Andrea; Botta, Maurizo; Lalle, Marco

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