| Target flexibility: an emerging consideration in drug discovery and design P Cozzini, GE Kellogg, F Spyrakis, DJ Abraham, G Costantino, A Emerson, ... Journal of medicinal chemistry 51 (20), 6237-6255, 2008 | 362 | 2008 |
| Ten years with New Delhi metallo-β-lactamase-1 (NDM-1): from structural insights to inhibitor design P Linciano, L Cendron, E Gianquinto, F Spyrakis, D Tondi ACS infectious diseases 5 (1), 9-34, 2018 | 143 | 2018 |
| Simple, intuitive calculations of free energy of binding for protein− ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes M Fornabaio, F Spyrakis, A Mozzarelli, P Cozzini, DJ Abraham, ... Journal of Medicinal Chemistry 47 (18), 4507-4516, 2004 | 137 | 2004 |
| The roles of water in the protein matrix: a largely untapped resource for drug discovery F Spyrakis, MH Ahmed, AS Bayden, P Cozzini, A Mozzarelli, GE Kellogg Journal of medicinal chemistry 60 (16), 6781-6827, 2017 | 135 | 2017 |
| Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description F Spyrakis, CN Cavasotto Archives of biochemistry and biophysics 583, 105-119, 2015 | 115 | 2015 |
| Robust classification of “relevant” water molecules in putative protein binding sites A Amadasi, JA Surface, F Spyrakis, P Cozzini, A Mozzarelli, GE Kellogg Journal of medicinal chemistry 51 (4), 1063-1067, 2008 | 112 | 2008 |
| Mapping the energetics of water–protein and water–ligand interactions with the “natural” HINT forcefield: predictive tools for characterizing the roles of water in biomolecules A Amadasi, F Spyrakis, P Cozzini, DJ Abraham, GE Kellogg, A Mozzarelli Journal of molecular biology 358 (1), 289-309, 2006 | 106 | 2006 |
| Protein flexibility and ligand recognition: challenges for molecular modeling F Spyrakis, A BidonChanal, X Barril, F Javier Luque Current topics in medicinal chemistry 11 (2), 192-210, 2011 | 103 | 2011 |
| Design of O-Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature E Salsi, AS Bayden, F Spyrakis, A Amadasi, B Campanini, S Bettati, ... Journal of medicinal chemistry 53 (1), 345-356, 2010 | 95 | 2010 |
| Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif MH Ahmed, F Spyrakis, P Cozzini, PK Tripathi, A Mozzarelli, JN Scarsdale, ... PloS one 6 (9), e24712, 2011 | 72 | 2011 |
| A pipeline to enhance ligand virtual screening: integrating molecular dynamics and fingerprints for ligand and proteins F Spyrakis, P Benedetti, S Decherchi, W Rocchia, A Cavalli, S Alcaro, ... Journal of Chemical Information and Modeling 55 (10), 2256-2274, 2015 | 71 | 2015 |
| Energetics of the protein-DNA-water interaction F Spyrakis, P Cozzini, C Bertoli, A Marabotti, GE Kellogg, A Mozzarelli BMC structural biology 7, 1-18, 2007 | 71 | 2007 |
| Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target F Spyrakis, R Singh, P Cozzini, B Campanini, E Salsi, P Felici, S Raboni, ... PLoS One 8 (10), e77558, 2013 | 70 | 2013 |
| The reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is controlled by the distal HisE7 and internal hydrophobic cavities S Bruno, S Faggiano, F Spyrakis, A Mozzarelli, S Abbruzzetti, E Grandi, ... Journal of the American Chemical Society 129 (10), 2880-2889, 2007 | 70 | 2007 |
| Ligand migration through the internal hydrophobic cavities in human neuroglobin S Abbruzzetti, S Faggiano, S Bruno, F Spyrakis, A Mozzarelli, S Dewilde, ... Proceedings of the National Academy of Sciences 106 (45), 18984-18989, 2009 | 63 | 2009 |
| The consequences of scoring docked ligand conformations using free energy correlations F Spyrakis, A Amadasi, M Fornabaio, DJ Abraham, A Mozzarelli, ... European journal of medicinal chemistry 42 (7), 921-933, 2007 | 63 | 2007 |
| Iron metabolism at the interface between host and pathogen: from nutritional immunity to antibacterial development M Marchetti, O De Bei, S Bettati, B Campanini, S Kovachka, E Gianquinto, ... International journal of molecular sciences 21 (6), 2145, 2020 | 61 | 2020 |
| The multifaceted pyridoxal 5′-phosphate-dependent O-acetylserine sulfhydrylase A Mozzarelli, S Bettati, B Campanini, E Salsi, S Raboni, R Singh, ... Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1814 (11), 1497-1510, 2011 | 54 | 2011 |
| Energy‐based prediction of amino acid‐nucleotide base recognition A Marabotti, F Spyrakis, A Facchiano, P Cozzini, S Alberti, GE Kellogg, ... Journal of computational chemistry 29 (12), 1955-1969, 2008 | 53 | 2008 |
| A novel small-molecule inhibitor of the human papillomavirus E6-p53 interaction that reactivates p53 function and blocks cancer cells growth M Celegato, L Messa, L Goracci, B Mercorelli, C Bertagnin, F Spyrakis, ... Cancer Letters 470, 115-125, 2020 | 51 | 2020 |
