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- Publications
- Influence
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
- A. Tropsha, P. Gramatica, V. Gombar
- Computer Science
- 1 April 2003
TLDR
Principles of QSAR models validation: internal and external
- P. Gramatica
- Computer Science
- 1 May 2007
TLDR
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
- L. Eriksson, J. Jaworska, A. Worth, M. Cronin, Robert M. McDowell, P. Gramatica
- Computer Science, Medicine
- Environmental health perspectives
- 1 August 2003
TLDR
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
- Mathematics, Computer Science
- J. Chem. Inf. Model.
- 12 August 2011
TLDR
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
- Mathematics, Computer Science
- J. Chem. Inf. Model.
- 13 July 2012
TLDR
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
- P. Gramatica, N. Chirico, E. Papa, S. Cassani, S. Kovarich
- Computer Science
- J. Comput. Chem.
- 15 September 2013
TLDR
Joint algal toxicity of 16 dissimilarly acting chemicals is predictable by the concept of independent action.
- M. Faust, R. Altenburger, +7 authors L. H. Grimme
- Biology, Medicine
- Aquatic toxicology
- 17 March 2003
For a predictive assessment of the aquatic toxicity of chemical mixtures, two competing concepts are available: concentration addition and independent action. Concentration addition is generally… Expand
QSAR modeling: where have you been? Where are you going to?
- A. Cherkasov, E. Muratov, +17 authors A. Tropsha
- Biology, Medicine
- Journal of medicinal chemistry
- 6 January 2014
Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and… Expand
Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect concentrations of individual toxicants.
- M. Faust, R. Altenburger, +7 authors L. H. Grimme
- Biology, Medicine
- Aquatic toxicology
- 3 December 2001
Herbicidal s-triazines are widespread contaminants of surface waters. They are highly toxic to algae and other primary producers in aquatic systems. This results from their specific interference with… Expand
QSARINS‐chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS
- P. Gramatica, S. Cassani, N. Chirico
- Computer Science, Medicine
- J. Comput. Chem.
- 15 May 2014
TLDR