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Paola Gramatica
Paola Gramatica
Full Professor of Environmental Chemistry, Senior Prof.,Insubria University, Varese, Italy
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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
25452003
Principles of QSAR models validation: internal and external
P Gramatica
QSAR & combinatorial science 26 (5), 694-701, 2007
21912007
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
18932014
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
14762003
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
8852005
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
7442011
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
6612013
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
5492003
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
5322001
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
4982012
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
3792002
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
3692016
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
3392014
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
3322008
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
2992004
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
2802007
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
2532010
Principles of QSAR modeling: comments and suggestions from personal experience
P Gramatica
International Journal of Quantitative Structure-Property Relationships …, 2020
2332020
On the development and validation of QSAR models
P Gramatica
Computational Toxicology: Volume II, 499-526, 2013
2322013
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
2252000
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Artículos 1–20