| The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models A Tropsha, P Gramatica, VK Gombar QSAR & Combinatorial Science 22 (1), 69-77, 2003 | 2563 | 2003 |
| Principles of QSAR models validation: internal and external P Gramatica QSAR & combinatorial science 26 (5), 694-701, 2007 | 2202 | 2007 |
| QSAR modeling: where have you been? Where are you going to? A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ... Journal of medicinal chemistry 57 (12), 4977-5010, 2014 | 1915 | 2014 |
| Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs. L Eriksson, J Jaworska, AP Worth, MTD Cronin, RM McDowell, ... Environmental health perspectives 111 (10), 1361-1375, 2003 | 1484 | 2003 |
| Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships: The report and recommendations of ecvam workshop 52 TI Netzeva, AP Worth, T Aldenberg, R Benigni, MTD Cronin, P Gramatica, ... Alternatives to Laboratory Animals 33 (2), 155-173, 2005 | 891 | 2005 |
| Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient N Chirico, P Gramatica Journal of chemical information and modeling 51 (9), 2320-2335, 2011 | 745 | 2011 |
| QSARINS: A new software for the development, analysis, and validation of QSAR MLR models P Gramatica, N Chirico, E Papa, S Cassani, S Kovarich Journal of Computational Chemistry 34 (24), 2121-2132, 2013 | 672 | 2013 |
| Joint algal toxicity of 16 dissimilarly acting chemicals is predictable by the concept of independent action M Faust, R Altenburger, T Backhaus, H Blanck, W Boedeker, P Gramatica, ... Aquatic toxicology 63 (1), 43-63, 2003 | 550 | 2003 |
| Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect concentrations of individual toxicants M Faust, R Altenburger, T Backhaus, H Blanck, W Boedeker, P Gramatica, ... Aquatic toxicology 56 (1), 13-32, 2001 | 532 | 2001 |
| Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection N Chirico, P Gramatica Journal of chemical information and modeling 52 (8), 2044-2058, 2012 | 500 | 2012 |
| Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies V Consonni, R Todeschini, M Pavan, P Gramatica Journal of chemical information and computer sciences 42 (3), 693-705, 2002 | 382 | 2002 |
| A historical excursus on the statistical validation parameters for QSAR models: a clarification concerning metrics and terminology P Gramatica, A Sangion Journal of chemical information and modeling 56 (6), 1127-1131, 2016 | 374 | 2016 |
| QSARINS‐chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS P Gramatica, S Cassani, N Chirico Journal of Computational Chemistry 35 (13), 1036-1044, 2014 | 345 | 2014 |
| Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ... Journal of chemical information and modeling 48 (4), 766-784, 2008 | 334 | 2008 |
| Validated QSAR prediction of OH tropospheric degradation of VOCs: splitting into training− test sets and consensus modeling P Gramatica, P Pilutti, E Papa Journal of chemical information and computer sciences 44 (5), 1794-1802, 2004 | 301 | 2004 |
| Statistical external validation and consensus modeling: a QSPR case study for Koc prediction P Gramatica, E Giani, E Papa Journal of Molecular Graphics and Modelling 25 (6), 755-766, 2007 | 283 | 2007 |
| Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ... Journal of chemical information and modeling 50 (12), 2094-2111, 2010 | 254 | 2010 |
| On the development and validation of QSAR models P Gramatica Computational Toxicology: Volume II, 499-526, 2013 | 236 | 2013 |
| Principles of QSAR modeling: comments and suggestions from personal experience P Gramatica International Journal of Quantitative Structure-Property Relationships …, 2020 | 234 | 2020 |
| Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors P Gramatica, M Corradi, V Consonni Chemosphere 41 (5), 763-777, 2000 | 225 | 2000 |
