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Mining large chemical spaces in lead and drug discovery 2006 Oprea, T.; Kappler, M.; Allu, T.; Mracec, M.; Olah, M.; Rad, R.; Ostopovici, L.; Hadaruga, N.; Baroni, Massimo; Zamora, I.; Berellini, Giuliano; Aristei, Yasmin; Cruciani, Gabriele; Bologa, C.; Edwards, B.; Sklar, L.; Balakin, K.; Savchuk, N.; Brown, D.; Brownlarson, R.
MetaSite, a suite for metabolism prediction in silico 2006 Cruciani, Gabriele; Vianello, R.; Baroni, Massimo; Zamora, I.
Recent improvement in the GRID Force Field. 1. The docking Procedure GLUE 2006 Sciabola, Simone; Baroni, Massimo; Carosati, Emanuele; Cruciani, Gabriele
Use of a Combined GLUE/ALMOND Approach in QSAR-Studies on (aryl) Bridged 2-Aminobenzonitriles Inhibiting HIV-1 Reverse Transcriptase 2006 Sciabola, Simone; Carosati, Emanuele; Baroni, Massimo; R., Vianello; R., Mannhold; Cruciani, Gabriele
The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 2006 Mclay, I.; Hann, M.; Carosati, Emanuele; Cruciani, Gabriele; Baroni, Massimo
GRID-Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes 2006 Cruciani, Gabriele; Aristei, Yasmin; Vianello, R.; Baroni, Massimo
Characterization of Protein-Binding Sites and Ligands Using Molecular Interaction Fields 2007 Cruciani, Gabriele; Carosati, Emanuele; Wade, R.; Baroni, Massimo
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands and Proteins (FLAP): Theory and Application 2007 Baroni, Massimo; Cruciani, Gabriele; Sciabola, Simone; Perruccio, F.; Mason, J.
Targeting the conformational transitions of MDM2 and MDMX: insights into dissimilarities and similarities of p53 recognition. 2008 Macchiarulo, Antonio; Giacche', Nicola; Carotti, Andrea; Baroni, Massimo; Cruciani, Gabriele; Pellicciari, Roberto
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set 2010 S., Cross; Baroni, Massimo; Carosati, Emanuele; Benedetti, Paolo; Clementi, Sergio
High-throughput virtual screening of proteins using GRID molecular interaction fields 2010 Sciabola, Simone; Stanton, R. V.; Mills, J. E.; Flocco, M. M.; Baroni, Massimo; Cruciani, Gabriele; Perruccio, F; Mason, J. S.
Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors Suggest Additional Features of Ligand-Target Interaction 2010 Dezi, C; Carotti, Andrea; Magnani, M; Baroni, Massimo; Padova, A; Cruciani, Gabriele; Macchiarulo, Antonio; Pellicciari, Roberto
GRID-based three-dimensional pharmacophores II: PharmBench, a benchmark data set for evaluating pharmacophore elucidation methods 2012 Cross, Simon; Ortuso, Francesco; Baroni, Massimo; Costa, Giosuè; Distinto, Simona; Moraca, Federica; Alcaro, Stefano; Cruciani, Gabriele
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation 2012 Simon, Cross; Baroni, Massimo; Goracci, Laura; Cruciani, Gabriele
Disrupting protein-protein interfaces using GRID Molecular Interaction Fields 2013 Cross, Simon; Baroni, Massimo; Ortuso, Francesco; Alcaro, Stefano; Cruciani, Gabriele
Exposition and reactivity optimization to predict sites of metabolism in chemicals Review Article 2013 Cruciani, Gabriele; Baroni, Massimo; Benedetti, Paolo; Goracci, Laura; Cosimo Gianluca, Fortuna
BioGPS descriptors for rational engineering of enzyme promiscuity and structure based bioinformatic analysis 2014 Ferrario, Valerio; Siragusa, Lydia; Ebert, Cynthia; Baroni, Massimo; Foscato, Marco; Cruciani, Gabriele; Gardossi, Lucia
Flavin Monooxygenase Metabolism: Why Medicinal Chemists Should Matter 2014 Cruciani, Gabriele; Valeri, Aurora; Goracci, Laura; Pellegrino, Roberto Maria; Buonerba, Federica; Baroni, Massimo
A Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins 2015 Spyrakis, Francesca; Benedetti, Paolo; Decherchi, Sergio; Rocchia, Walter; Cavalli, Andrea; Alcaro, Stefano; Ortuso, Francesco; Baroni, Massimo; Cruciani, Gabriele
BioGPS: Navigating biological space to predict polypharmacology, off-targeting, and selectivity 2015 Siragusa, Lydia; Cross, Simon; Baroni, Massimo; Goracci, Laura; Cruciani, Gabriele
Mostrati risultati da 21 a 40 di 41
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