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Paola Gramatica
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2020 – today
- 2021
- [j16]Nicola Chirico
, Alessandro Sangion, Paola Gramatica, Linda Bertato, Ilaria Casartelli, Ester Papa
:
QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity. J. Comput. Chem. 42(20): 1452-1460 (2021)
2010 – 2019
- 2016
- [j15]Paola Gramatica
, Alessandro Sangion:
A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. J. Chem. Inf. Model. 56(6): 1127-1131 (2016) - 2014
- [j14]Paola Gramatica
, Stefano Cassani, Nicola Chirico
:
QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 35(13): 1036-1044 (2014) - 2013
- [j13]Paola Gramatica
, Simona Kovarich, Partha Pratim Roy
:
Reply to the comment of S. Rayne on "QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles". J. Comput. Chem. 34(20): 1796 (2013) - [j12]Paola Gramatica
, Nicola Chirico
, Ester Papa
, Stefano Cassani, Simona Kovarich:
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. J. Comput. Chem. 34(24): 2121-2132 (2013) - 2012
- [j11]Nicola Chirico
, Paola Gramatica
:
Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection. J. Chem. Inf. Model. 52(8): 2044-2058 (2012) - 2011
- [j10]Partha Pratim Roy
, Simona Kovarich, Paola Gramatica
:
QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. J. Comput. Chem. 32(11): 2386-2396 (2011) - [j9]Nicola Chirico
, Paola Gramatica
:
Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient. J. Chem. Inf. Model. 51(9): 2320-2335 (2011) - 2010
- [j8]Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu
, Xiaojun Yao, Mancang Liu, Paola Gramatica
:
A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists. J. Comput. Chem. 31(5): 973-985 (2010) - [j7]Jiazhong Li, Paola Gramatica
:
Classification and Virtual Screening of Androgen Receptor Antagonists. J. Chem. Inf. Model. 50(5): 861-874 (2010) - [j6]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica
, Katja Hansen, Timon Schroeter, Klaus-Robert Müller
, Lili Xi, Huanxiang Liu
, Xiaojun Yao, Tomas Öberg
, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini
, Pavel G. Polishchuk
, Anatoly G. Artemenko
, Victor Kuzmin, Todd Martin
, Douglas M. Young, Denis Fourches
, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin
, Dragos Horvath, Gilles Marcou
, Christophe Muller
, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010)
2000 – 2009
- 2008
- [j5]Jiazhong Li, Beilei Lei, Huanxiang Liu
, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica
:
QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling. J. Comput. Chem. 29(16): 2636-2647 (2008) - [j4]Hao Zhu
, Alexander Tropsha, Denis Fourches
, Alexandre Varnek, Ester Papa
, Paola Gramatica, Tomas Öberg
, Phuong Dao, Artem Cherkasov, Igor V. Tetko
:
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model. 48(4): 766-784 (2008) - 2005
- [j3]Ester Papa, Fulvio Villa, Paola Gramatica:
Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 45(5): 1256-1266 (2005) - 2004
- [j2]Paola Gramatica
, Pamela Pilutti, Ester Papa
:
Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling. J. Chem. Inf. Model. 44(5): 1794-1802 (2004) - 2002
- [j1]Viviana Consonni
, Roberto Todeschini
, Manuela Pavan, Paola Gramatica
:
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies. J. Chem. Inf. Comput. Sci. 42(3): 693-705 (2002)
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