QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity.

Paola Gramatica https://orcid.org/0000-0002-6364-6138 https://www.wikidata.org/entity/Q41532344

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. 1452-1460 2021 42 J. Comput. Chem. 20 https://doi.org/10.1002/jcc.26551 db/journals/jcc/jcc42.html#ChiricoSGBCP21

Paola Gramatica Alessandro Sangion A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. 1127-1131 2016 56 J. Chem. Inf. Model. 6 https://doi.org/10.1021/acs.jcim.6b00088 https://www.wikidata.org/entity/Q47741242 db/journals/jcisd/jcisd56.html#GramaticaS16

Paola Gramatica Stefano Cassani Nicola Chirico QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. 1036-1044 2014 35 J. Comput. Chem. 13 https://doi.org/10.1002/jcc.23576 https://www.wikidata.org/entity/Q39237832 db/journals/jcc/jcc35.html#GramaticaCC14

Paola Gramatica Simona Kovarich Partha Pratim Roy 0002 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". 1796 2013 34 J. Comput. Chem. 20 https://doi.org/10.1002/jcc.23321 https://www.wikidata.org/entity/Q57819221 db/journals/jcc/jcc34.html#GramaticaK013

Paola Gramatica Nicola Chirico Ester Papa Stefano Cassani Simona Kovarich QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. 2121-2132 2013 34 J. Comput. Chem. 24 https://doi.org/10.1002/jcc.23361 https://www.wikidata.org/entity/Q57819212 db/journals/jcc/jcc34.html#GramaticaCPCK13

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. 2044-2058 2012 52 J. Chem. Inf. Model. 8 https://doi.org/10.1021/ci300084j https://www.wikidata.org/entity/Q34283181 db/journals/jcisd/jcisd52.html#ChiricoG12

Partha Pratim Roy 0002 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. 2386-2396 2011 32 J. Comput. Chem. 11 https://doi.org/10.1002/jcc.21820 https://www.wikidata.org/entity/Q51572308 db/journals/jcc/jcc32.html#RoyKG11

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. 2320-2335 2011 51 J. Chem. Inf. Model. 9 https://doi.org/10.1021/ci200211n https://www.wikidata.org/entity/Q34204617 db/journals/jcisd/jcisd51.html#ChiricoG11

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. 973-985 2010 31 J. Comput. Chem. 5 https://doi.org/10.1002/jcc.21383 https://www.wikidata.org/entity/Q57819318 db/journals/jcc/jcc31.html#LiLLLYLG10

Jiazhong Li Paola Gramatica Classification and Virtual Screening of Androgen Receptor Antagonists. 861-874 2010 50 J. Chem. Inf. Model. 5 https://doi.org/10.1021/ci100078u https://www.wikidata.org/entity/Q51703283 db/journals/jcisd/jcisd50.html#LiG10

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 M. 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. 2094-2111 2010 50 J. Chem. Inf. Model. 12 https://doi.org/10.1021/ci100253r https://www.wikidata.org/entity/Q54376695 db/journals/jcisd/jcisd50.html#SushkoNKPCLGHSMXLYOHDSTPAKMYFMTBHMMVPT10

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. 2636-2647 2008 29 J. Comput. Chem. 16 https://doi.org/10.1002/jcc.21002 https://www.wikidata.org/entity/Q43452181 db/journals/jcc/jcc29.html#LiLLLYLG08

Hao Zhu 0012 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. 766-784 2008 48 J. Chem. Inf. Model. 4 https://doi.org/10.1021/ci700443v https://www.wikidata.org/entity/Q42646937 db/journals/jcisd/jcisd48.html#ZhuTFVPGODCT08

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). 1256-1266 2005 45 J. Chem. Inf. Model. 5 https://doi.org/10.1021/ci050212l https://www.wikidata.org/entity/Q51963845 db/journals/jcisd/jcisd45.html#PapaVG05

Paola Gramatica Pamela Pilutti Ester Papa Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling. 1794-1802 2004 44 J. Chem. Inf. Model. 5 https://doi.org/10.1021/ci049923u https://www.wikidata.org/entity/Q54132268 db/journals/jcisd/jcisd44.html#GramaticaPP04

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. 693-705 2002 42 J. Chem. Inf. Comput. Sci. 3 https://doi.org/10.1021/ci0155053 https://www.wikidata.org/entity/Q56978947 db/journals/jcisd/jcisd42.html#ConsonniTPG02

Anatoly G. Artemenko Igor I. Baskin Linda Bertato Ilaria Casartelli Stefano Cassani Artem Cherkasov Nicola Chirico Viviana Consonni Phuong Dao Denis Fourches Katja Hansen Farhad Hormozdiari Dragos Horvath Robert Körner Simona Kovarich Victor Kuzmin Beilei Lei Jiazhong Li Shuyan Li Huanxiang Liu Mancang Liu Gilles Marcou Todd M. Martin Christophe Muller Klaus-Robert Müller Eugene N. Muratov Sergii Novotarskyi Tomas Öberg Anil Kumar Pandey Ester Papa Manuela Pavan Pamela Pilutti Pavel G. Polishchuk Volodymyr V. Prokopenko Partha Pratim Roy 0002 Süleyman Cenk Sahinalp Alessandro Sangion Timon Schroeter Iurii Sushko Igor V. Tetko Roberto Todeschini Alexander Tropsha Alexandre Varnek Fulvio Villa Lili Xi Xiaojun Yao Douglas M. Young Hao Zhu 0012