| CERAPP: collaborative estrogen receptor activity prediction project K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ... Environmental health perspectives 124 (7), 1023-1033, 2016 | 311 | 2016 |
| Applicability domain for QSAR models: where theory meets reality D Gadaleta, GF Mangiatordi, M Catto, A Carotti, O Nicolotti International journal of quantitative structure-property relationships …, 2016 | 278 | 2016 |
| Single-molecule detection with a millimetre-sized transistor E Macchia, K Manoli, B Holzer, C Di Franco, M Ghittorelli, F Torricelli, ... Nature communications 9 (1), 3223, 2018 | 210 | 2018 |
| CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 138 | 2020 |
| DFT and proton transfer reactions: a benchmark study on structure and kinetics GF Mangiatordi, E Bremond, C Adamo Journal of chemical theory and computation 8 (9), 3082-3088, 2012 | 101 | 2012 |
| A generalizable definition of chemical similarity for read-across M Floris, A Manganaro, O Nicolotti, R Medda, GF Mangiatordi, E Benfenati Journal of cheminformatics 6, 1-7, 2014 | 94 | 2014 |
| Exploring basic tail modifications of coumarin-based dual acetylcholinesterase-monoamine oxidase B inhibitors: identification of water-soluble, brain-permeant neuroprotective … L Pisani, R Farina, M Catto, RM Iacobazzi, O Nicolotti, S Cellamare, ... Journal of Medicinal Chemistry 59 (14), 6791-6806, 2016 | 88 | 2016 |
| REACH and in silico methods: an attractive opportunity for medicinal chemists O Nicolotti, E Benfenati, A Carotti, D Gadaleta, A Gissi, GF Mangiatordi, ... Drug Discovery Today 19 (11), 1757-1768, 2014 | 85 | 2014 |
| CATMoS: collaborative acute toxicity modeling suite K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, ... Environmental health perspectives 129 (4), 047013, 2021 | 84 | 2021 |
| Ligand efficiency metrics in drug discovery: The pros and cons from a practical perspective MM Cavalluzzi, GF Mangiatordi, O Nicolotti, G Lentini Expert opinion on drug discovery 12 (11), 1087-1104, 2017 | 80 | 2017 |
| A new approach for drug target and bioactivity prediction: the multifingerprint similarity search algorithm (MuSSeL) D Alberga, D Trisciuzzi, M Montaruli, F Leonetti, GF Mangiatordi, ... Journal of chemical information and modeling 59 (1), 586-596, 2018 | 72 | 2018 |
| CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes A Del Rio, AJM Barbosa, F Caporuscio, GF Mangiatordi Molecular BioSystems 6 (11), 2122-2128, 2010 | 70 | 2010 |
| Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory D Alberga, A Perrier, I Ciofini, GF Mangiatordi, G Lattanzi, C Adamo Physical Chemistry Chemical Physics 17 (28), 18742-18750, 2015 | 65 | 2015 |
| Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: the bioconcentration factor (BCF) A Gissi, A Lombardo, A Roncaglioni, D Gadaleta, GF Mangiatordi, ... Environmental research 137, 398-409, 2015 | 54 | 2015 |
| Searching for Multi-Targeting Neurotherapeutics against Alzheimer’s: Discovery of Potent AChE-MAO B Inhibitors through the Decoration of the 2H-Chromen-2-one … L Pisani, R Farina, R Soto-Otero, N Denora, GF Mangiatordi, O Nicolotti, ... Molecules 21 (3), 362, 2016 | 51 | 2016 |
| Repurposing known drugs as covalent and non-covalent inhibitors of the SARS-CoV-2 papain-like protease P Delre, F Caporuscio, M Saviano, GF Mangiatordi Frontiers in chemistry 8, 594009, 2020 | 50 | 2020 |
| A new gating site in human aquaporin-4: Insights from molecular dynamics simulations D Alberga, O Nicolotti, G Lattanzi, GP Nicchia, A Frigeri, F Pisani, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1838 (12), 3052-3060, 2014 | 50 | 2014 |
| Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives C Kontogiorgis, O Nicolotti, GF Mangiatordi, M Tognolini, F Karalaki, ... Journal of Enzyme Inhibition and Medicinal Chemistry 30 (6), 925-933, 2015 | 49 | 2015 |
| Theoretical investigation of hole transporter materials for energy devices D Alberga, GF Mangiatordi, F Labat, I Ciofini, O Nicolotti, G Lattanzi, ... The Journal of Physical Chemistry C 119 (42), 23890-23898, 2015 | 49 | 2015 |
| Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein GF Mangiatordi, D Trisciuzzi, D Alberga, N Denora, RM Iacobazzi, ... European Journal of Medicinal Chemistry 139, 792-803, 2017 | 45 | 2017 |
