| Adverse outcome pathways: opportunities, limitations and open questions M Leist, A Ghallab, R Graepel, R Marchan, R Hassan, SH Bennekou, ... Archives of Toxicology, 1-29, 2017 | 325 | 2017 |
| 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 | 275 | 2016 |
| SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data D Gadaleta, K Vuković, C Toma, GJ Lavado, AL Karmaus, K Mansouri, ... Journal of Cheminformatics 11, 1-16, 2019 | 107 | 2019 |
| Structure-Based Design and Optimization of Multitarget-Directed 2H-Chromen-2-one Derivatives as Potent Inhibitors of Monoamine Oxidase B and Cholinesterases R Farina, L Pisani, M Catto, O Nicolotti, D Gadaleta, N Denora, ... Journal of medicinal chemistry 58 (14), 5561-5578, 2015 | 100 | 2015 |
| 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 | 84 | 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 | 80 | 2021 |
| A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications D Gadaleta, A Lombardo, C Toma, E Benfenati Journal of cheminformatics 10, 1-13, 2018 | 70 | 2018 |
| QSAR modeling of ToxCast assays relevant to the molecular initiating events of AOPs leading to hepatic steatosis D Gadaleta, S Manganelli, A Roncaglioni, C Toma, E Benfenati, ... Journal of chemical information and modeling 58 (8), 1501-1517, 2018 | 64 | 2018 |
| In silico design of novel 2H-chromen-2-one derivatives as potent and selective MAO-B inhibitors L Pisani, R Farina, O Nicolotti, D Gadaleta, R Soto-Otero, M Catto, ... European Journal of Medicinal Chemistry 89, 98-105, 2015 | 61 | 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 |
| An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes A Gissi, D Gadaleta, M Floris, S Olla, A Carotti, E Novellino, E Benfenati, ... ALTEX-Alternatives to animal experimentation 31 (1), 23-36, 2014 | 51 | 2014 |
| 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 |
| Fine molecular tuning at position 4 of 2H-chromen-2-one derivatives in the search of potent and selective monoamine oxidase B inhibitors L Pisani, M Catto, O Nicolotti, G Grossi, M Di Braccio, R Soto-Otero, ... European journal of medicinal chemistry 70, 723-739, 2013 | 45 | 2013 |
| Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data F Pizzo, D Gadaleta, A Lombardo, O Nicolotti, E Benfenati Chemistry Central Journal 9, 1-11, 2015 | 39 | 2015 |
| A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds D Gadaleta, S Manganelli, A Manganaro, N Porta, E Benfenati Toxicology 370, 20-30, 2016 | 36 | 2016 |
| Integration of QSAR models for bioconcentration suitable for REACH A Gissi, O Nicolotti, A Carotti, D Gadaleta, A Lombardo, E Benfenati Science of the total environment 456, 325-332, 2013 | 36 | 2013 |
| A rational approach to elucidate human monoamine oxidase molecular selectivity GF Mangiatordi, D Alberga, L Pisani, D Gadaleta, D Trisciuzzi, R Farina, ... European Journal of Pharmaceutical Sciences 101, 90-99, 2017 | 33 | 2017 |
| New in silico models to predict in vitro micronucleus induction as marker of genotoxicity D Baderna, D Gadaleta, E Lostaglio, G Selvestrel, G Raitano, ... Journal of hazardous materials 385, 121638, 2020 | 29 | 2020 |
| CORAL: model for no observed adverse effect level (NOAEL) AA Toropov, AP Toropova, F Pizzo, A Lombardo, D Gadaleta, E Benfenati Molecular diversity 19, 563-575, 2015 | 26 | 2015 |
| Mind the gap! A journey towards computational toxicology GF Mangiatordi, D Alberga, CD Altomare, A Carotti, M Catto, S Cellamare, ... Molecular Informatics 35 (8-9), 294-308, 2016 | 25 | 2016 |
