Pubblicazioni

Binding site identification of G protein-coupled receptors through a 3D Zernike polynomials-based method: application to C. elegans olfactory receptors

2022 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Di Rienzo, L.; De Flaviis, L.; Ruocco, G.; Folli, V.; Milanetti, E.

Ligand-based and structure-based studies to develop predictive models for {SARS}-{CoV}-2 main protease inhibitors through the 3d-qsar.com portal

2022 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Proia, Eleonora; Ragno, Alessio; Antonini, Lorenzo; Sabatino, Manuela; Mladenović, Milan; Capobianco, Roberto; Ragno, Rino

Improved prediction and characterization of blood-brain barrier penetrating peptides using estimated propensity scores of dipeptides

2022 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Charoenkwan, P.; Chumnanpuen, P.; Schaduangrat, N.; Lio, P.; Moni, M. A.; Shoombuatong, W.

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics

2020 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Bufano, M.; Laudette, M.; Blondeau, J. -P.; Lezoualc'h, F.; Nalli, M.; Silvestri, R.; Brancale, A.; Coluccia, A.

On the activation and deactivation pathways of the Lck kinase domain: a computational study

2019 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Alba, Josephine; Milanetti, Edoardo; D'Abramo, Marco

www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets

2019 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Ragno, R.

Disruptor of telomeric silencing 1-like (DOT1L): disclosing a new class of non-nucleoside inhibitors by means of ligand-based and structure-based approaches

2018 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Sabatino, Manuela; Rotili, Dante; Patsilinakos, Alexandros; Forgione, Mariantonietta; Tomaselli, Daniela; Alby, Fréderic; Arimondo, Paola B.; Mai, Antonello; Ragno, Rino

Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI

2017 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Alba, Josephine; Marcaida, Maria Jose; Prieto, Jesus; Montoya, Guillermo; Molina, Rafael; D’Abramo, Marco

Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches

2015 - JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Ragno, Rino; Ballante, Flavio; Pirolli, Adele; Wickersham, Richard B; Patsilinakos, Alexandros; Hesse, Stéphanie; Perspicace, Enrico; Kirsch, Gilbert

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