Gabriele Cruciani

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2023 J jnl
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction.
J. Chem. Inf. Model.
Loriano Storchi, Gabriele Cruciani, Simon Cross
2022 J jnl
An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening.
J. Chem. Inf. Model.
Daniela Trisciuzzi, Lydia Siragusa, Massimo Baroni, Gabriele Cruciani, Orazio Nicolotti
2022 J jnl
CROMATIC:
J. Chem. Inf. Model.
Lydia Siragusa, Gabriele Menna, Fabrizio Buratta, Massimo Baroni, Jenny Desantis, Gabriele Cruciani, Laura Goracci
2022 J jnl
FragExplorer: GRID-Based Fragment Growing and Replacement.
J. Chem. Inf. Model.
Simon Cross, Gabriele Cruciani
2022 J jnl
Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions.
J. Chem. Inf. Model.
Daniela Trisciuzzi, Lydia Siragusa, Massimo Baroni, Ida Autiero, Orazio Nicolotti, Gabriele Cruciani
2021 J jnl
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.
J. Comput. Chem.
Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi
2021 J jnl
Cover Image.
J. Comput. Chem.
Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi
2019 J jnl
How computational chemistry develops: a tribute to Peter Goodford.
J. Comput. Aided Mol. Des.
Gabriele Cruciani, Yvonne C. Martin, Andy Vinter, Richard Lewis, Federico Gago, Terry R. Stouch
2017 J jnl
Detecting similar binding pockets to enable systems polypharmacology.
PLoS Comput. Biol.
Miquel Duran-Frigola, Lydia Siragusa, Eytan Ruppin, Xavier Barril, Gabriele Cruciani, Patrick Aloy
2015 J jnl
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.
J. Chem. Inf. Model.
Francesca Spyrakis, Paolo Benedetti, Sergio Decherchi, Walter Rocchia, Andrea Cavalli, Stefano Alcaro, Francesco Ortuso, Massimo Baroni, Gabriele Cruciani
2013 J jnl
Modeling Phospholipidosis Induction: Reliability and Warnings.
J. Chem. Inf. Model.
Laura Goracci, Martina Ceccarelli, Daniela Bonelli, Gabriele Cruciani
2012 J jnl
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation.
J. Chem. Inf. Model.
Simon Cross, Massimo Baroni, Laura Goracci, Gabriele Cruciani
2012 J jnl
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods.
J. Chem. Inf. Model.
Simon Cross, Francesco Ortuso, Massimo Baroni, Giosuè Costa, Simona Distinto, Federica Moraca, Stefano Alcaro, Gabriele Cruciani
2010 J jnl
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields.
J. Chem. Inf. Model.
Simone Sciabola, Robert V. Stanton, James E. J. Mills, Maria M. Flocco, Massimo Baroni, Gabriele Cruciani, Francesca Perruccio, Jonathan S. Mason
2010 J jnl
Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors Suggest Additional Features of Ligand-Target Interaction.
J. Chem. Inf. Model.
Cristina Dezi, Andrea Carotti, Matteo Magnani, Massimo Baroni, Alessandro Padova, Gabriele Cruciani, Antonio Macchiarulo, Roberto Pellicciari
2009 J jnl
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases.
J. Chem. Inf. Model.
Francesca Milletti, Loriano Storchi, Gianluca Sforna, Simon Cross, Gabriele Cruciani
2008 J jnl
Targeting the Conformational Transitions of MDM2 and MDMX: Insights into Dissimilarities and Similarities of p53 Recognition.
J. Chem. Inf. Model.
Antonio Macchiarulo, Nicola Giacche, Andrea Carotti, Massimo Baroni, Gabriele Cruciani, Roberto Pellicciari
2007 J jnl
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application.
J. Chem. Inf. Model.
Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason
2007 J jnl
New and Original p
J. Chem. Inf. Model.
Francesca Milletti, Loriano Storchi, Gianluca Sforna, Gabriele Cruciani
2004 J jnl
GRIND-derived pharmacophore model for a series of α-tropanyl derivative ligands of the sigma-2 receptor
J. Comput. Aided Mol. Des.
Paola Cratteri, Maria Novella Romanelli, Gabriele Cruciani, Claudia Bonaccini, Fabrizio Melani
2001 J jnl
QSAR study and VolSurf characterization of anti-HIV quinolone library.
J. Comput. Aided Mol. Des.
Enrica Filipponi, Gabriele Cruciani, Oriana Tabarrini, Violetta Cecchetti, Arnaldo Fravolini
2000 J jnl
3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands.
J. Comput. Aided Mol. Des.
Juan José Lozano, Manuel Pastor, Gabriele Cruciani, Katrin Gaedt, Nuria B. Centeno, Federico Gago, Ferran Sanz