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ORCIDGabriele Cruciani
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2020 – today
- 2023
[j22]Loriano Storchi
, Gabriele Cruciani, Simon Cross:
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction. J. Chem. Inf. Model. 63(17): 5496-5512 (2023)- 2022
- [j21]Daniela Trisciuzzi, Lydia Siragusa, Massimo Baroni, Ida Autiero, Orazio Nicolotti, Gabriele Cruciani:
Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions. J. Chem. Inf. Model. 62(4): 1113-1125 (2022) - [j20]Simon Cross, Gabriele Cruciani:
FragExplorer: GRID-Based Fragment Growing and Replacement. J. Chem. Inf. Model. 62(5): 1224-1235 (2022) - [j19]Lydia Siragusa, Gabriele Menna, Fabrizio Buratta, Massimo Baroni, Jenny Desantis, Gabriele Cruciani, Laura Goracci:
CROMATIC: Cross-Relationship Map of Cavities from Coronaviruses. J. Chem. Inf. Model. 62(12): 2901-2908 (2022) - [j18]Daniela Trisciuzzi, Lydia Siragusa, Massimo Baroni, Gabriele Cruciani, Orazio Nicolotti:
An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening. J. Chem. Inf. Model. 62(24): 6812-6824 (2022) - 2021
- [j17]Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi:
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications. J. Comput. Chem. 42(29): 2068-2078 (2021) - [j16]Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi:
Cover Image. J. Comput. Chem. 42(29): i (2021)
2010 – 2019
- 2019
- [j15]Gabriele Cruciani, Yvonne C. Martin, Andy Vinter, Richard Lewis, Federico Gago, Terry R. Stouch:
How computational chemistry develops: a tribute to Peter Goodford. J. Comput. Aided Mol. Des. 33(8): 699-703 (2019) - 2017
- [j14]Miquel Duran-Frigola, Lydia Siragusa, Eytan Ruppin, Xavier Barril, Gabriele Cruciani, Patrick Aloy:
Detecting similar binding pockets to enable systems polypharmacology. PLoS Comput. Biol. 13(6) (2017) - 2015
- [j13]Francesca Spyrakis, Paolo Benedetti, Sergio Decherchi, Walter Rocchia, Andrea Cavalli, Stefano Alcaro, Francesco Ortuso, Massimo Baroni, Gabriele Cruciani:
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins. J. Chem. Inf. Model. 55(10): 2256-2274 (2015) - 2013
- [j12]Laura Goracci, Martina Ceccarelli, Daniela Bonelli, Gabriele Cruciani:
Modeling Phospholipidosis Induction: Reliability and Warnings. J. Chem. Inf. Model. 53(6): 1436-1446 (2013) - 2012
- [j11]Simon Cross, Massimo Baroni, Laura Goracci, Gabriele Cruciani:
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation. J. Chem. Inf. Model. 52(10): 2587-2598 (2012) - [j10]Simon Cross, Francesco Ortuso, Massimo Baroni, Giosuè Costa, Simona Distinto, Federica Moraca, Stefano Alcaro, Gabriele Cruciani:
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods. J. Chem. Inf. Model. 52(10): 2599-2608 (2012) - 2010
- [j9]Simone Sciabola, Robert V. Stanton, James E. J. Mills, Maria M. Flocco, Massimo Baroni, Gabriele Cruciani, Francesca Perruccio, Jonathan S. Mason:
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields. J. Chem. Inf. Model. 50(1): 155-169 (2010) - [j8]Cristina Dezi, Andrea Carotti, Matteo Magnani, Massimo Baroni, Alessandro Padova, Gabriele Cruciani, Antonio Macchiarulo, Roberto Pellicciari:
Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors Suggest Additional Features of Ligand-Target Interaction. J. Chem. Inf. Model. 50(8): 1451-1465 (2010)
2000 – 2009
- 2009
- [j7]Francesca Milletti, Loriano Storchi, Gianluca Sforna, Simon Cross, Gabriele Cruciani:
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases. J. Chem. Inf. Model. 49(1): 68-75 (2009) - 2008
- [j6]Antonio Macchiarulo, Nicola Giacche, Andrea Carotti, Massimo Baroni, Gabriele Cruciani, Roberto Pellicciari:
Targeting the Conformational Transitions of MDM2 and MDMX: Insights into Dissimilarities and Similarities of p53 Recognition. J. Chem. Inf. Model. 48(10): 1999-2009 (2008) - 2007
- [j5]Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason:
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application. J. Chem. Inf. Model. 47(2): 279-294 (2007) - [j4]Francesca Milletti, Loriano Storchi, Gianluca Sforna, Gabriele Cruciani:
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields. J. Chem. Inf. Model. 47(6): 2172-2181 (2007) - 2004
- [j3]Paola Cratteri, Maria Novella Romanelli, Gabriele Cruciani, Claudia Bonaccini, Fabrizio Melani:
GRIND-derived pharmacophore model for a series of α-tropanyl derivative ligands of the sigma-2 receptor*. J. Comput. Aided Mol. Des. 18(5): 361-374 (2004) - 2001
- [j2]Enrica Filipponi, Gabriele Cruciani, Oriana Tabarrini, Violetta Cecchetti, Arnaldo Fravolini:
QSAR study and VolSurf characterization of anti-HIV quinolone library. J. Comput. Aided Mol. Des. 15(3): 203-217 (2001) - 2000
- [j1]Juan José Lozano, Manuel Pastor, Gabriele Cruciani, Katrin Gaedt, Nuria B. Centeno, Federico Gago, Ferran Sanz:
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. 14(4): 341-353 (2000)
Coauthor Index
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