| Extreme learning machines [trends & controversies] E Cambria, GB Huang, LLC Kasun, H Zhou, CM Vong, J Lin, J Yin, Z Cai, ... IEEE intelligent systems 28 (6), 30-59, 2013 | 453 | 2013 |
| Thermodynamics and kinetics of drug-target binding by molecular simulation S Decherchi, A Cavalli Chemical Reviews 120 (23), 12788-12833, 2020 | 190 | 2020 |
| Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations L Mollica, S Decherchi, SR Zia, R Gaspari, A Cavalli, W Rocchia Scientific reports 5 (1), 11539, 2015 | 154 | 2015 |
| 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 (1), 6155, 2015 | 139 | 2015 |
| A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale S Decherchi, W Rocchia PloS one 8 (4), e59744, 2013 | 133 | 2013 |
| Tactile-data classification of contact materials using computational intelligence S Decherchi, P Gastaldo, RS Dahiya, M Valle, R Zunino IEEE Transactions on Robotics 27 (3), 635-639, 2011 | 110 | 2011 |
| Efficient digital implementation of extreme learning machines for classification S Decherchi, P Gastaldo, A Leoncini, R Zunino IEEE Transactions on Circuits and Systems II: Express Briefs 59 (8), 496-500, 2012 | 107 | 2012 |
| 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 | 98 | 2016 |
| Circular-ELM for the reduced-reference assessment of perceived image quality S Decherchi, P Gastaldo, R Zunino, E Cambria, J Redi Neurocomputing 102, 78-89, 2013 | 94 | 2013 |
| Text clustering for digital forensics analysis S Decherchi, S Tacconi, J Redi, A Leoncini, F Sangiacomo, R Zunino Computational Intelligence in Security for Information Systems: CISIS’09 …, 2009 | 86 | 2009 |
| 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 | 74 | 2015 |
| Allosteric communication networks in proteins revealed through pocket crosstalk analysis G La Sala, S Decherchi, M De Vivo, W Rocchia ACS central science 3 (9), 949-960, 2017 | 72 | 2017 |
| Implicit solvent methods for free energy estimation S Decherchi, M Masetti, I Vyalov, W Rocchia European journal of medicinal chemistry 91, 27-42, 2015 | 68 | 2015 |
| Between algorithm and model: different molecular surface definitions for the Poisson-Boltzmann based electrostatic characterization of biomolecules in solution S Decherchi, J Colmenares, CE Catalano, M Spagnuolo, E Alexov, ... Communications in computational physics 13 (1), 61-89, 2013 | 65 | 2013 |
| BiKi life sciences: a new suite for molecular dynamics and related methods in drug discovery S Decherchi, G Bottegoni, A Spitaleri, W Rocchia, A Cavalli Journal of chemical information and modeling 58 (2), 219-224, 2018 | 62 | 2018 |
| Fast dynamic docking guided by adaptive electrostatic bias: The MD-binding approach A Spitaleri, S Decherchi, A Cavalli, W Rocchia Journal of chemical theory and computation 14 (3), 1727-1736, 2018 | 49 | 2018 |
| Opportunities and challenges for machine learning in rare diseases S Decherchi, E Pedrini, M Mordenti, A Cavalli, L Sangiorgi Frontiers in medicine 8, 747612, 2021 | 48 | 2021 |
| Structure, thermodynamics, and kinetics of plinabulin binding to two tubulin isotypes G La Sala, N Olieric, A Sharma, F Viti, FAB Perez, L Huang, JR Tonra, ... Chem 5 (11), 2969-2986, 2019 | 44 | 2019 |
| Combining ELM with random projections P Gastaldo, R Zunino, E Cambria, S Decherchi IEEE intelligent systems 28 (6), 46-48, 2013 | 41 | 2013 |
| Investigating drug–target residence time in kinases through enhanced sampling simulations D Gobbo, V Piretti, RMC Di Martino, SK Tripathi, B Giabbai, P Storici, ... Journal of Chemical Theory and Computation 15 (8), 4646-4659, 2019 | 40 | 2019 |
