Tools for prediction of environmental properties of chemicals by QSAR/QSPR within REACH.
1. Sahigara, F.; Ballabio, D.; Todeschini, R.; Consonni, V., Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective. Curr. Comput. Aided Drug Des. 2014, 10 (2), 137-47.
2. Sahigara, F. Tools for prediction of environmental properties of chemiclas by QSAR/QSPR within reach. An applicability domain perspective. Università degli Studi di Milano-Bicocca, https://boa.unimib.it/handle/10281/46045, 2013.
3. Sahigara, F.; Ballabio, D.; Todeschini, R.; Consonni, V., Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions. J. Cheminform. 2013, 5 (1), 27.
4. Todeschini, R.; Ballabio, D.; Consonni, V.; Sahigara, F.; Filzmoser, P., Locally centred Mahalanobis distance: a new distance measure with salient features towards outlier detection. Anal Chim Acta 2013, 787, 1-9.
5. Sahigara, F.; Mansouri, K.; Ballabio, D.; Mauri, A.; Consonni, V.; Todeschini, R., Comparison of different approaches to define the applicability domain of QSAR models. Molecules 2012, 17 (5), 4791-810.
- "Comparison of approaches to define Applicability Domain for the application of QSAR models."
Authors: Faizan Sahigara, Kamel Mansouri, Davide Ballabio, Andrea Mauri, Viviana Consonni, Roberto Todeschini.
Presented at 21st SETAC Europe Annual Meeting, Milan, Italy. May 2011.
- A novel approach towards defining the Applicability Domain of QSAR models. Presented at CMTPI - 2011 on 7th September, 2011 in Maribor, Slovenia.
- Comparison of different Applicability Domain Approaches. Presented at Chemometrics Workshop, May 2011 in Albano Laziale, Italy.