| Role of Molecular Dynamics and Related Methods in Drug Discovery M De Vivo, M Masetti, G Bottegoni, A Cavalli Journal of medicinal chemistry 59 (9), 4035-4061, 2016 | 1201 | 2016 |
| A catalytically silent FAAH-1 variant drives anandamide transport in neurons J Fu, G Bottegoni, O Sasso, R Bertorelli, W Rocchia, M Masetti, A Guijarro, ... Nature neuroscience 15 (1), 64-69, 2012 | 227 | 2012 |
| Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking G Bottegoni, I Kufareva, M Totrov, R Abagyan Journal of medicinal chemistry 52 (2), 397-406, 2008 | 218 | 2008 |
| Recipes for the selection of experimental protein conformations for virtual screening M Rueda, G Bottegoni, R Abagyan Journal of chemical information and modeling 50 (1), 186-193, 2009 | 194 | 2009 |
| Combining Galantamine and Memantine in Multitargeted, New Chemical Entities Potentially Useful in Alzheimer’s Disease E Simoni, S Daniele, G Bottegoni, D Pizzirani, ML Trincavelli, L Goldoni, ... Journal of Medicinal Chemistry 55 (22), 9708-9721, 2012 | 179 | 2012 |
| Non-ATP competitive protein kinase inhibitors L Garuti, M Roberti, G Bottegoni Current medicinal chemistry 17 (25), 2804-2821, 2010 | 172 | 2010 |
| Multitarget Drug Discovery for Alzheimer's Disease: Triazinones as BACE‐1 and GSK‐3β Inhibitors F Prati, A De Simone, P Bisignano, A Armirotti, M Summa, D Pizzirani, ... Angewandte Chemie 127 (5), 1598-1602, 2015 | 159 | 2015 |
| The role of fragment-based and computational methods in polypharmacology G Bottegoni, AD Favia, M Recanatini, A Cavalli Drug discovery today 17 (1), 23-34, 2012 | 152 | 2012 |
| Irreversible Protein Kinase Inhibitors L Garuti, M Roberti, G Bottegoni Current medicinal chemistry 18 (20), 2981-2994, 2011 | 144 | 2011 |
| The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning S Decherchi, A Berteotti, G Bottegoni, W Rocchia, A Cavalli Nature communications 6, 6155, 2015 | 139 | 2015 |
| Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727 N Robertson, M Rappas, AS Doré, J Brown, G Bottegoni, M Koglin, ... Nature 553 (7686), 111, 2018 | 137 | 2018 |
| Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes M Rueda, G Bottegoni, R Abagyan Journal of chemical information and modeling 49 (3), 716-725, 2009 | 132 | 2009 |
| BACE-1 inhibitors: from recent single-target molecules to multitarget compounds for Alzheimer’s disease F Prati, G Bottegoni, ML Bolognesi, A Cavalli Journal of Medicinal Chemistry, 2017 | 130 | 2017 |
| Versatility of the curcumin scaffold: discovery of potent and balanced dual BACE-1 and GSK-3β inhibitors RMC Di Martino, A De Simone, V Andrisano, P Bisignano, A Bisi, S Gobbi, ... Journal of medicinal chemistry 59 (2), 531-544, 2016 | 127 | 2016 |
| Dual inhibition of REV-ERBβ and autophagy as a novel pharmacological approach to induce cytotoxicity in cancer cells C De Mei, L Ercolani, C Parodi, M Veronesi, CL Vecchio, G Bottegoni, ... Oncogene 34 (20), 2597-2608, 2015 | 125 | 2015 |
| A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE) G Bottegoni, I Kufareva, M Totrov, R Abagyan Journal of computer-aided molecular design 22 (5), 311-325, 2008 | 104 | 2008 |
| Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times L Mollica, I Theret, M Antoine, F Perron-Sierra, Y Charton, JM Fourquez, ... Journal of Medicinal Chemistry 59 (15), 7167-7176, 2016 | 99 | 2016 |
| A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase A Cavalli, G Bottegoni, C Raco, M De Vivo, M Recanatini Journal of medicinal chemistry 47 (16), 3991-3999, 2004 | 99 | 2004 |
| Systematic exploitation of multiple receptor conformations for virtual ligand screening G Bottegoni, W Rocchia, M Rueda, R Abagyan, A Cavalli PLoS One 6 (5), e18845, 2011 | 98 | 2011 |
| Low molecular weight, non-peptidic agonists of TrkA receptor with NGF-mimetic activity D Scarpi, D Cirelli, C Matrone, G Castronovo, P Rosini, EG Occhiato, ... Cell Death & Disease 3 (7), e339, 2012 | 79 | 2012 |
Andrea CavalliDirector, CECAM-EPFL - Professor, University of BolognaVerified email at unibo.it