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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, V. Gombar
- Biology
- 1 April 2003
TLDR
Principles of QSAR models validation: internal and external
- P. Gramatica
- Biology
- 1 May 2007
TLDR
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
- L. Eriksson, J. Jaworska, Andrew Paul Worth, M. Cronin, R. McDowell, P. Gramatica
- BiologyEnvironmental health perspectives
- 1 August 2003
This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and…
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
- BiologyJ. 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
- BiologyJ. 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
- Chemistry, BiologyJ. 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, L. H. Grimme
- Environmental ScienceAquatic toxicology
- 17 March 2003
QSAR modeling: where have you been? Where are you going to?
- A. Cherkasov, E. Muratov, A. Tropsha
- BiologyJournal 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…
Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect concentrations of individual toxicants.
- M. Faust, R. Altenburger, L. H. Grimme
- Environmental ScienceAquatic toxicology
- 3 December 2001
QSARINS‐chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS
- P. Gramatica, S. Cassani, N. Chirico
- Chemistry, BiologyJ. Comput. Chem.
- 15 May 2014
A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development…
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