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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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