Paola Gramatica
Paola Gramatica
Full Professor of Environmental Chemistry, Senior Prof.,Insubria University, Varese, Italy
Bekræftet mail på uninsubria.it - Startside
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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
21702003
Principles of QSAR models validation: internal and external
P Gramatica
QSAR & combinatorial science 26 (5), 694-701, 2007
17222007
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
12862003
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
12302014
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
7212005
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
5032011
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
4922003
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
4772001
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
3942013
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
3742012
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
3232002
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
2892008
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
2662004
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
2342007
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
2152014
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
2122016
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
2112010
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
2072000
SD‐modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors
R Todeschini, P Gramatica
Quantitative Structure‐Activity Relationships 16 (2), 113-119, 1997
2001997
Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)
E Papa, F Villa, P Gramatica
Journal of chemical information and modeling 45 (5), 1256-1266, 2005
1862005
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Artikler 1–20