Publications on Chemometrics and QSAR topics by Milano Chemometrics

 2017
Ballabio, D., Grisoni, F., Todeschini, R. (2017). Multivariate comparison of classification performance measures. Chemometrics and Intelligent Laboratory Systems, accepted for publication [link]

Todeschini, R., Consonni, V., Ballabio, D., Grisoni, F. (2017). Mapping of Activity through Dichotomic Scores (MADS): a new chemoinformatic approach to detect activity-rich structural regions. Journal of Chemometrics, accepted for publication [link]

Andrade, J.M., Ballabio, D., Gómez-Carracedo, M.P., Pérez-Caballero, G. (2017). Nonlinear classification of commercial Mexican tequilas. Journal of Chemometrics, 31, e2939 [link]

Ballabio, D., Biganzoli, F., Todeschini, R., Consonni, V. (2017). Qualitative consensus of QSAR ready biodegradability predictions. Toxicological & Environmental Chemistry, 99, 1193-1216 [link]

Royas, C., Todeschini, R., Ballabio, D., Mauri, A., Consonni, V., Tripaldi, P., Grisoni, F. (2017) A QSTR-based Expert System to Predict Sweetness of Molecules. Frontiers in Chemistry, 5, 53 [link]

A. Herrera, D. Ballabio, N. Navas, R. Todeschini, C. Cardell (2017). Principal Component Analysis to interpret changes in chromatic parameters on paint dosimeters exposed long-term to urban air. Chemometrics and Intelligent Laboratory Systems, 167, 113-122 [link]

Grisoni, F., Reker, D., Schneider, P., Friedrich, L., Consonni, V., Todeschini, R., Koeberle, A., Werz, O., Schneider, G. (2017). Matrix-based molecular descriptors for prospective virtual compound screening. Molecular Informatics, 36 [link]

Zoia, L., Salanti, A., Tolppa, E.L., Ballabio, D., Orlandi, M. (2017). Valorization of side streams from a SSF biorefinery plant: Wheat straw lignin purification study. Bioresources, 12, 1680-1696 [link]

 
 2016
Todeschini, R., Ballabio, D., Grisoni, F. (2016). Beware of unreliable Q2! A comparative study of regression metrics for predictivity assessment of QSAR models. Journal of chemical information and modeling, 56, 1905-1913 [link]

Mauri, A., Ballabio, D., Todeschini, R., Consonni, V. (2016). Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems. Journal of Cheminformatics, 8:49, 1-3 [link]

Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A, Zakharov A, Worth A, Richard AM, Grulke CM, Trisciuzzi D, Fourches D, Horvath D, Benfenati E, Muratov E, Wedebye EB, Grisoni F, Mangiatordi GF, Incisivo GM, Hong H, Ng HW, Tetko IV, Balabin I, Kancherla J, Shen J, Burton J, Nicklaus M, Cassotti M, Nikolov NG, Nicolotti O, Andersson PL, Zang Q, Politi R, Beger RD, Todeschini R, Huang R, Farag S, Rosenberg SA, Slavov S, Hu X, Judson RS. (2016) CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environmental Health Perspectives, 124, 1023-1033 [link]

Todeschini, R., Ballabio, D., Grisoni, F., Consonni, V. (2016). A new concept of higher-order similarity and the role of distance/similarity measures in local classification methods. Chemometrics and Intelligent Laboratory Systems, 157, 50-57 [link]

Nembri, S., Grisoni, F., Consonni, V., Todeschini, R. (2016). In silico prediction of Cytochrome P450 - Drug interaction: QSARs for CYP3A4 and CYP2C9. International Journal of Molecular Sciences, 17, 914 [link]

Cassotti, M., Grisoni, F., Nembri, S., Todeschini, R. (2016). Application of the Weighted Power-Weakness Ratio (wPWR) as a Fusion Rule in Ligand–Based Virtual Screening. MATCH Communications in Mathematical and in Computer Chemistry, 76, 359-376 [link]

Grisoni, F., Consonni, V., Vighi, M., Villa, S., Todeschini, R. (2016). Expert QSAR system for predicting the bioconcentration factor under the REACH regulation. Environmental Research, 148, 507-512 [link]

Todeschini, R., Baccini, A. (2016). Handbook of Bibliometric Indicators. Weinheim (GER): Wiley-VCH [link]

Mauri, A., Consonni, V., Todeschini, R. (2016). Molecular Descriptors, book chapter in Handbook of Computational Chemistry, Springer [link]

Shahbazy, M., Vasighi, M., Kompany-Zareh, M., Ballabio, D. (2016). Oblique rotation of factors: a novel pattern recognition strategy to classify fluorescence excitation–emission matrices of human blood plasma for early diagnosis of colorectal cancer. Molecular BioSystems, 12, 1963-1975 [link]

Scampicchio, M., Eisenstecken, D., De Benedictis, L. , Capici, C. , Ballabio, D. , Mimmo, T. , Robatscher, P., Kerschbaumer, L. , Oberhuber, M. , Kaser, A. , Huck, C. , Cesco, S. (2016). Multimethod approach to trace the geographical origin of alpine milk: a case study of Tyrol region. Food Analytical Methods, 9, 1262-1273 [link]

Rojas, C., Ballabio, D., Consonni, V., Tripaldi, P., Mauri, A., Todeschini, R. (2016).Quantitative structure-activity relationships to predict sweet and non-sweet tastes. Theoretical Chemistry Accounts, 135, 66 [link]

Grisoni, F., Consonni, V., Vighi, M., Villa, S., Todeschini, R. (2016). Investigating the mechanisms of bioconcentration through QSAR classification trees. Environment International, 88, 198-205 [link]

 
 2015
Todeschini, R., Ballabio, D., Cassotti, M., Consonni, V. (2015). N3 and BNN: Two new similarity based classification methods in comparison with other classifiers. Journal of Chemical Information and Modeling, 55, 2365-2374 [link]

Ballabio, D. (2015). A MATLAB toolbox for Principal Component Analysis and unsupervised exploration of data structure. Chemometrics and Intelligent Laboratory Systems, 149 Part B, 1-9 [link]

Grisoni, F., Consonni, V., Nembri, S., Todeschini, R. (2015). How to weight Hasse matrices and reduce incomparabilities. Chemometrics and Intelligent Laboratory Systems, 147, 95-104 [link]

Todeschini, R., Grisoni, F., Nembri, S. (2015). Weighted Power-Weakness Ratio for multi-criteria decision making. Chemometrics and Intelligent Laboratory Systems, 146, 329-336 [link]

R. Fernández-Varela, M.P. Gómez-Carracedo, D. Ballabio, J.M. Andrade (2015) The use of diagnostic ratios, biomarkers and 3-way Kohonen Neural Networks to monitor the temporal evolution of oil spills. Marine Pollution Bulletin, 96, 313-320 [link]

R. Todeschini, D. Ballabio, V. Consonni (2015) Distances and other dissimilarity measures in chemometrics, in Encyclopedia of Analytical Chemistry, ed. Meyers, R.A., John Wiley & Sons [link]

Cassotti, M., Ballabio, D., Todeschini, R., Consonni, V. (2015) A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas). SAR and QSAR in Environmental Research, 26, 217-243 [link]

Grisoni, F., Consonni, V., Villa, S., Vighi, M., Todeschini, R. (2015) QSAR models for bioconcentration: is the increase in the complexity justified by more accurate predictions? Chemosphere, 127, 171-179 [link]

Gómez-Carracedo, M.P., Andrade, J.M., Ballabio, D., Prada-Rodríguez, D., Muniategui-Lorenzo, S., Consonni, V., Piñeiro-Iglesias, M., López-Mahía, P., (2015). Impact of medium-distance pollution sources in a Galician suburban site (NW Iberian peninsula). Science of the Total Environment, 512-513, 114-124 [link]

 
 2014
Cassotti, M., Consonni, V., Mauri, A., Ballabio, D. (2014) Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia Magna. SAR and QSAR in Environmental Research, 25, 1013-1036 [link]

Chavan, S., Nicholls, I., Karlsson, B., Rosengren, A., Ballabio, D., Consonni, V., Todeschini, R. (2014) Towards global QSAR model building for acute toxicity: Munro database case study. International Journal of Molecular Sciences, 15, 18162-18174 [link]

Buscema, M., Consonni, V., Ballabio, D., Mauri, A., Massini, G., Breda, M., Todeschini, R. (2014) K-CM: a new artificial neural network. Application to supervised pattern recognition. Chemometrics and Intelligent Laboratory Systems, 138, 110-119 [link]

Ballabio, D., Consonni, V., Mauri, A., Claeys-Bruno, M., Sergent, M., Todeschini, R. (2014) A novel variable reduction method adapted from space-filling designs. Chemometrics and Intelligent Laboratory Systems, 136, 147-154 [link]

Sahigara, F., Ballabio, D., Todeschini, R., Consonni, V. (2014). Assessing the validity of QSARs for ready biodegradability of chemicals: An Applicability Domain perspective. Current Computer-Aided Drug Design, 10, 137-147 [linkj]

Cherkasov, A., Muratov, E., Fourches, D., Varnek, A., Baskin, I., Cronin, M. T. D., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., Consonni, V., Kuz'min, V., Cramer, R., Benigni, R., Yang, C., Richrad, A., Terfloth, L., Gasteiger, J. and Tropsha, A. (2014). QSAR Modeling: Where have you been? Where are you going to? Journal Medicinal Chemistry, 57, 4977–5010 [link]

Todeschini, R., Consonni, V., Ballabio, D., Mauri, A., Cassotti, M. Lee, S., West, A., Cartlidge, D. (2014). QSPR study of rheological and mechanical properties of Chloroprene rubber accelerators. Rubber Chemistry and Technology, 87, 219-238 [link]

Cassotti, M., Ballabio, D., Consonni, V., Mauri, A., Tetko, I., Todeschini, R. (2014). Prediction of acute aquatic toxicity toward daphnia magna by using the GA-kNN method. ATLA: Alternatives to Laboratory Animals, 42, 31-41 [link]

Tetko, I., Schramm, K., Knepper, T., Peijnenburg, W.J.G.M., Hendriks, J., Navas, J.M., Nicholls, I.A., Öberg, T., Todeschini, R., Schlosser, E., Brandmaier, S. (2014). The Experimental and Theoretical Studies within the FP7 Environmental ChemOinformatics Marie Curie Initial Training Network ‘ECO’. ATLA: Alternatives to Laboratory Animals, 42, 1-5 [link]

Cassotti, M., Grisoni, F., Todeschini, R., (2014). Reshaped Sequential Replacement algorithm: an efficient approach to variable selection. Chemometrics and Intelligent Laboratory Systems 133, 136-148 [link]

Grisoni, F., Cassotti, M., Todeschini, R., (2014). Reshaped Sequential Replacement for variable selection in QSPR: comparison with other reference methods. Journal of Chemometrics, 28, 249–259 [link]

 
 2013
Ballabio, D., Consonni, V. (2013). Classification tools in chemistry. Part 1: Linear models. PLS-DA. Analytical methods, 5, 3790-3798 [link]

Todeschini, R., Ballabio, D., Consonni, V., Sahigara, F., Filzmoser, P. (2013). Locally-centred Mahalanobis distance: a new distance measure with salient features towards outlier detection. Analytica Chimica Acta, 787, 1-9 [link]

Sahigara, F., Ballabio, D., Todeschini, R., Consonni, V. (2013). Defining a novel k-Nearest Neighbours approach to assess the applicability domain of a QSAR model for reliable predictions. Journal of Cheminformatics, 5:27, 1-9 [link]

Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Quantitative Structure - Activity Relationship models for ready biodegradability of chemicals. Journal of Chemical Information and Modeling, 53, 867-878 [link]

Perrone, M.G., Gualtieri, M., Consonni, V., Ferrero, L., Sangiorgi, G., Longhin, E., Ballabio, D., Bolzacchini, E., Camatini, M. (2013). Particle size, chemical composition, seasons of the year and urban, rural or remote site origins as determinants of biological effects of particulate matter on pulmonary cells. Environmental Pollution, 176, 215-227 [link]

Fracassetti, D., Coetzee, C., Vanzo, A., Ballabio, D., du Toit, W.J. (2013). Oxygen consumption in South African Sauvignon blanc wines: role of glutathione, sulphur dioxide and certain phenolics. South African Journal of Enology and Viticulture, 34, 156-169 [link]

Ballabio, D., Vasighi, M., Filzmoser, P. (2013). Effects of supervised Self Organising Maps parameters on classification performance. Analytica chimica acta, 765, 45-53 [link]
 
 2012
Ballabio, D., Vasighi, M. (2012). A MATLAB Toolbox for Self Organizing Maps and supervised neural network learning strategies. Chemometrics and intelligent laboratory systems, 118, 24-32 [link]

Ballabio, D., Consonni, V., Costa, F. (2012). Relationships between apple texture and rheological parameters by means of multivariate analysis. Chemometrics and intelligent laboratory systems, 111, 28-33 [link]

Consonni, V., Todeschini, R. (2012). Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Wiley-Blackwell, Wiley-Blackwell, pp.. 111-147.

Consonni, V., Todeschini, R. (2012). New Similarity Coefficients for Binary Data. MATCH Communications in Mathematical and in Computer Chemistry, 68, 581-592 [link]

Gomez-Carracedo, M.P., Fernandez-Varela, R., Ballabio, D., Andrade, J.M. (2012). Screening oil spills by mid-IR spectroscopy and supervised pattern recognition techniques. Chemometrics and intelligent laboratory systems, 114, 132-142 [link]

Ippolito, A., Todeschini, R., Vighi, M. (2012). Sensitivity assessment of freshwater macroinvertebrates to pesticides using biological traits. Ecotoxicology, 21, 1-17 [link]

Mansouri, K., Consonni, V., Durjava, M.K., Kolar, B., Oberg, T., Todeschini, R. (2012). Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling. Chemosphere, 89, 433-444 [link]

Nielsen, N.J., Ballabio, D., Tomasi, G., Todeschini, R., Christensen, J.H. (2012). Chemometric analysis of gas chromatography with flame ionisation detection chromatograms: A novel method for classification of petroleum products. Journal of Chromatography A, 1238, 121-127 [link]

Sahigara, F., Mansouri, K., Ballabio, D., Mauri, A., Consonni, V., Todeschini, R. (2012). Comparison of Different Approaches to Define the Applicability Domain of QSAR Models. Molecules, 17, 4791-4810 [link]

Todeschini, R., Consonni, V., Xiang, H., Holliday, J., Buscema, M., Willett, P. (2012). Similarity coefficients for binary chemoinformatics data: overview and extended comparison using simulated and real datasets. Journal of chemical information and modeling, 52, 2884-2901 [link]
 
 2011
Ballabio, D., Vasighi, M., Consonni, V., Kompany-Zareh, M. (2011). Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural Networks. Chemometrics and intelligent laboratory systems, 105, 56-64 [link]

Buratti, S., Ballabio, D., Giovanelli, G., Zuluaga Dominguez, C.M., Moles, A., Benedetti, S., Sinelli, N. (2011). Monitoring of alcoholic fermentation using near infrared and mid infrared spectroscopies combined with electronic nose and electronic tongue. Analytica chimica acta, 697, 67-74 [link]

Consonni, V. and Todeschini, R. (2011). Structure-Activity Relationships by Autocorrelation Descriptors and Genetic Algorithms. In Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques US, 60-93

Sushko, I., Novotarskyi, S., K+Ârner, R., Pandey, A.K., Rupp, M., Teetz, W., Brandmaier, S., Abdelaziz, A., Prokopenko, V.V., Tanchuk, V.Y. (2011). Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Journal of computer-aided molecular design, 25, 533-554 [link]

Todeschini, R. (2011). The j-index: a new bibliometric index and multivariate comparisons between other common indices. Scientometrics, 87, 621-639 [link]
 
 2010
Alvarez-Guerra, M., Ballabio, D., Amigo, J.M., Viguri, J.R., Bro, R. (2010). A chemometric approach to the environmental problem of predicting toxicity in contaminated sediments. Journal of chemometrics, 24, 379-386 [link]

Alvarez-Guerra, M., Ballabio, D., Amigo, J.M., Bro, R., Viguri, J.R. (2010). Development of models for predicting toxicity from sediment chemistry by partial least squares-discriminant analysis and counter-propagation artificial neural networks. Environmental pollution, 158, 607-614 [link]

Ballabio, D., Consonni, V., Mauri, A., Todeschini, R. (2010). Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 3. Variable selection in classification. Analytica chimica acta, 657, 116-122 [link]

Ballabio, D. and Todeschini, R. (2010). Geographical characterization of olive oil by means of multivariate classification: application of CAIMAN. In Olives and olive oil in health and disease prevention. Elsevier, 131-139.

Consonni, V., Ballabio, D., Todeschini, R. (2010). Evaluation of model predictive ability by external validation techniques. Journal of chemometrics, 24, 194-201 [link]

Consonni, V. and Todeschini, R. (2010). Molecular descriptors. Recent Advances in QSAR Studies. Springer, 29-102

Fernandez-Varela, R., Gomez-Carracedo, M.P., Ballabio, D., Andrade, J.M., Consonni, V., Todeschini, R. (2010). Self Organizing Maps for Analysis of Polycyclic Aromatic Hydrocarbons 3-Way Data from Spilled Oils. Analytical chemistry, 82, 4264-4271 [link]

Gomez-Carracedo, M.P., Ballabio, D., Andrade, J.M., ires-de-Sousa, J., Consonni, V. (2010). Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods. Analytica chimica acta, 677, 64-71 [link]

Gomez-Carracedo, M.P., Ballabio, D., Andrade, J.M., Fern+índez-Varela, R. and Consonni, V. (2010). Applications of Self-Organizing Maps to address environmental studies. In Soft Computing Methods for practical Environmental solutions: techniques and studies IGI Global Publishers, 332-353

Todeschini, R., Consonni, V. (2010). New local vertex invariants and molecular descriptors based on functions of the vertex degrees. MATCH / Communications In Mathematical & In Computer Chemistry, 64, 359-372 [link]

Todeschini, R., Ballabio, D., Consonni, V. (2010). Novel molecular descriptors based on functions of new vertex degrees. In Novel Molecular Structure Descriptors - Theory and Applications I University of Kragujevac, 73-100

Consonni, V., Ballabio, D., Todeschini, R. (2010). Enhancing chemical information in QSAR: Generalized Graph-Theoretical Matrices. In Novel Molecular Structure Descriptors - Theory and Applications II University of Kragujevac, 21-55
 
 2009
Argese, E., Bettiol, C., Ghelli, A., Todeschini, R., Miana, P. (2009). Submitochondrial particles as toxicity biosensors of chlorophenols. Environmental toxicology and chemistry, 14, 363-368 [link]

Ballabio, D., Manganaro, A., Consonni, V., Mauri, A., Todeschini, R. (2009). Introduction to MOLE DB-on-line Molecular Descriptors Database. MATCH / Communications In Mathematical & In Computer Chemistry, 62, 199-207 [link]

Ballabio, D., Consonni, V., Todeschini, R. (2009). The Kohonen and CP-ANN toolbox: a collection of MATLAB modules for self organizing maps and counterpropagation artificial neural networks. Chemometrics and intelligent laboratory systems, 98, 115-122 [link]

Ballabio, D., Todeschini, R. (2009). Multivariate Classification for Qualitative Analysis. In Infrared Spectroscopy for Food Quality Analysis and Control, Elsevier, 83-104

Carcione, F., Chiesa, L.M., Ballabio, D., Soncin, S., Biondi, P.A., Cattaneo, P., Cantoni, C. (2009). Fatty acid composition of lipid classes in commercial breast muscle of capons as a marker of the dietary fat source. Italian Journal of Food Science, 21, 149-156

Consonni, V., Ballabio, D., Manganaro, A., Mauri, A., Todeschini, R. (2009). Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data: Part 2. Variable reduction. Analytica chimica acta, 648, 52-59 [link]

Consonni, V., Ballabio, D., Todeschini, R. (2009). Comments on the definition of the Q2 parameter for QSAR validation. Journal of chemical information and modeling, 49, 1669-1678 [link]

Pavan, M. and Todeschini, R. (2009). Multicriteria decision making methods. In Comprehensive Chemometrics, Elsevier

Piazza, L., Gigli, J., Rojas, C., Ballabio, D., Todeschini, R., Tripaldi, P. (2009). Dairy cream response in instrumental texture evaluation processed by multivariate analysis. Chemometrics and intelligent laboratory systems, 96, 258-263 [link]

Todeschini, R., Consonni, V. and Gramatica, P. (2009). Chemometrics in QSAR. In Comprehensive Chemometrics (eds. Brown S, Tauler R, Walczak B) Elsevier, Oxford, pp. 129-172.

Todeschini, R., Ballabio, D., Consonni, V., Manganaro, A., Mauri, A. (2009). Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications. Analytica chimica acta, 648, 45-51 [link]

Todeschini, R. and Consonni, V. (2009). Molecular descriptors for chemoinformatics. Wiley-VCH, Weinheim, Germany,
 
 2008
Ballabio, D., Skov, T., Leardi, R., Bro, R. (2008). Classification of GC-MS measurements of wines by combining data dimension reduction and variable selection techniques. Journal of chemometrics, 22, 457-463 [link]

Canobbio, S., Ballabio, D., Mezzanotte, V. and Pavan, M. (2008). Multi-Criteria Decision Making (MCDM) Methods: A Tool for Assessing River Ecosystem Health using Functional Macroinvertebrate Traits. In Scientific Data Ranking Methods: Theory and Applications Elsevier, . 169-188

Consonni, V. and Todeschini, R. (2008). New spectral indices for molecule description. MATCH / Communications In Mathematical & In Computer Chemistry, 60, 3-14 [link]

Gutman, I., Indulal, G., Todeschini, R. (2008). Generalizing the McClelland bounds for total ¤Ç-electron energy. ZEITSCHRIFT FUR NATURFORSCHUNG A, 63, 280.

Manganaro, A., Ballabio, D., Consonni, V., Mauri, A., Pavan, M. and Todeschini, R. (2008). The DART (Decision Analysis by Ranking Techniques) Software. In Scientific Data Ranking Methods: Theory and Applications, Elsevier, 193-207

Mauri, A. and Ballabio, D. (2008). Similarity/diversity measure for sequential data based on Hasse matrices: Theory and applications. In Scientific Data Ranking Methods: Theory and Applications Elsevier, 111-138

Mauri, A., Ballabio, D., Consonni, V., Manganaro, A., Todeschini, R. (2008). Peptides multivariate characterisation using a molecular descriptor based approach. Communications in Mathematical and in Computer Chemistry/MATCH, 60, 671-690 [link]

Pavan, M. and Todeschini, R. (2008). Total-Order Ranking Methods. In Scientific Data Ranking Methods: Theory and Applications. Elsevier, 51-72

Pitea, D., Cosentino, U., Moro, G., Bonati, L., Fraschini, E., Lasagni, M., Todeschini, R., Davis, A.M., Cruciani, G., Clementi, S. (2008). 3D QSAR The Integration of QSAR with Molecular Modeling. Advanced Computer-Assisted Techniques in Drug Discovery, Second Edition, 9-88

Scampicchio, M., Ballabio, D., Arecchi, A., Cosio, S.M., Mannino, S. (2008). Amperometric electronic tongue for food analysis. Microchimica Acta, 163, 11-21 [link]

Skov, T., Ballabio, D., Bro, R. (2008). Multiblock variance partitioning: A new approach for comparing variation in multiple data blocks. Analytica chimica acta, 615, 18-29 [link]

Tetko, I.V., Sushko, I., Pandey, A.K., Zhu, H., Tropsha, A., Papa, E., O¦êberg, T., Todeschini, R., Fourches, D., Varnek, A. (2008). Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection. Journal of chemical information and modeling, 48, 1733-1746 [link]

Todeschini, R., Ballabio, D., Consonni, V., Mauri, A. (2008). A New Similarity/Diversity Measure for the Characterization of DNA Sequences. Croatica Chemica Acta, 81, 657-664

Todeschini, R. Consonni, V. (2008). Descriptors from molecular geometry. Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 1004-1033.
 
 2007
Ballabio, D., Consonni, V., Todeschini, R. (2007). Classification of multiway analytical data based on MOLMAP approach. Analytica chimica acta, 605, 134-146 [link]

Ballabio, D., Kokkinofta, R., Todeschini, R., Theocharis, C.R. (2007). Characterization of the traditional Cypriot spirit Zivania by means of Counterpropagation Artificial Neural Networks. Chemometrics and intelligent laboratory systems, 87, 52-58 [link]

Buratti, S., Ballabio, D., Benedetti, S., Cosio, M.S. (2007). Prediction of Italian red wine sensorial descriptors from electronic nose, electronic tongue and spectrophotometric measurements by means of Genetic Algorithm regression models. Food Chemistry, 100, 211-218 [link]

Cosio, M.S., Ballabio, D., Benedetti, S., Gigliotti, C. (2007). Evaluation of different storage conditions of extra virgin olive oils with an innovative recognition tool built by means of electronic nose and electronic tongue. Food Chemistry, 101, 485-491 [link]

Piazza, L., Gigli, J., Ballabio, D. (2007). On the application of chemometrics for the study of acoustic-mechanical properties of crispy bakery products. Chemometrics and intelligent laboratory systems, 86, 52-59 [link]

Reinbach, H.C., Meinert, L., Ballabio, D., Aaslyng, M.D., Bredie, W.L.P., Olsen, K., M+©ller, P. (2007). Interactions between oral burn, meat flavor and texture in chili spiced pork patties evaluated by time-intensity. Food quality and preference, 18, 909-919 [link]

Todeschini, R., Ballabio, D., Consonni, V., Mauri, A. (2007). A new similarity/diversity measure for sequential data. Communications in Mathematical and in Computer Chemistry/MATCH, 57, 51-67 [link]

Todeschini, R., Ballabio, D., Consonni, V., Mauri, A., Pavan, M. (2007). CAIMAN (Classification And Influence Matrix Analysis): A new approach to the classification based on leverage-scaled functions. Chemometrics and intelligent laboratory systems, 87, 3-17 [link]
 
 2006
Ballabio, D., Cosio, M.S., Mannino, S., Todeschini, R. (2006). A chemometric approach based on a novel similarity/diversity measure for the characterisation and selection of electronic nose sensors. Analytica chimica acta, 578, 170-177 [link]

Ballabio, D., Mauri, A., Todeschini, R., Buratti, S. (2006). Geographical classification of wine and olive oil by means of classification and influence matrix analysis (CAIMAN). Analytica chimica acta, 570, 249-258 [link]

Cosio, M.S., Ballabio, D., Benedetti, S., Gigliotti, C. (2006). Geographical origin and authentication of extra virgin olive oils by an electronic nose in combination with artificial neural networks. Analytica chimica acta, 567, 202-210 [link]

Mauri, A., Consonni, V., Pavan, M., Todeschini, R. (2006). Dragon software: An easy approach to molecular descriptor calculations. MATCH Communications in Mathematical and in Computer Chemistry, 56, 237-248 [link]

Pavan, M., Consonni, V., Gramatica, P., Todeschini, R. (2006). New QSAR modelling approach based on ranking models by genetic algorithms-variable subset selection (GA-VSS). Partial order in environmental sciences and chemistry.Springer Berlin Heidelberg, Berlin, 181-217

Todeschini, R., Consonni, V., Mauri, A., Ballabio, D. (2006). Characterization of DNA primary sequences by a new similarity/diversity measure based on the partial ordering. Journal of chemical information and modeling, 46, 1905-1911 [link]
 
 2005
Pavan, M., Consonni, V., Todeschini, R. (2005). Partial ranking models by genetic algorithm variable subset selection (GAVSS) approach for environmental priority settings. MATCH Communications in Mathematical and in Computer Chemistry, 54, 583-609 [link]

Tetko, I.V., Gasteiger, J., Todeschini, R., Mauri, A., Livingstone, D., Ertl, P., Palyulin, V.A., Radchenko, E.V., Zefirov, N.S., Makarenko, A.S. (2005). Virtual computational chemistry laboratory-design and description. Journal of computer-aided molecular design, 19, 453-463 [link]

Todeschini, R., Lasagni, M., Marengo, E. (2005). New molecular descriptors for 2D and 3D structures. Theory. Journal of chemometrics, 8, 263-272 [link]
 
 2004
Fermo, P., Cariati, F., Ballabio, D., Consonni, V., Bagnasco Gianni, G. (2004). Classification of ancient Etruscan ceramics using statistical multivariate analysis of data. Applied Physics A: Materials Science & Processing, 79, 299-307 [link]

Pavan, M., Todeschini, R. (2004). New indices for analysing partial ranking diagrams. Analytica chimica acta, 515, 167-181 [link]

Pavan, M., Mauri, A., Todeschini, R. (2004). Total ranking models by the genetic algorithm variable subset selection (GA–VSS) approach for environmental priority settings. Analytical and bioanalytical chemistry, 380, 430-444 [link]

Todeschini, R., Consonni, V., Mauri, A., Pavan, M. (2004). Detecting bad regression models: multicriteria fitness functions in regression analysis. Analytica chimica acta, 515, 199-208 [link]

Todeschini, R., Consonni, V., Pavan, M. (2004). A distance measure between models: a tool for similarity/diversity analysis of model populations. Chemometrics and intelligent laboratory systems, 70, 55-61 [link]
 
 2003
Gramatica, P., Consonni, V., Pavan, M. (2003). Prediction of aromatic amines mutagenicity from theoretical molecular descriptors. SAR and QSAR in Environmental Research, 14, 237-250 [link]

Lleti, R., Sarabia, L.A., Ortiz, M.C., Todeschini, R., Colombini, M.P. (2003). Application of the Kohonen artificial neural network in the identification of proteinaceous binders in samples of panel painting using gas chromatography-mass spectrometry. Analyst, 128, 281-286 [link]

Mezzanotte, V., Castiglioni, F., Todeschini, R., Pavan, M. (2003). Study on anaerobic and aerobic degradation of different non-ionic surfactants. Bioresource technology, 87, 87-91 [link]

Pavan, M., Consomni, V., Todeschini, R. (2003). Development of order ranking models by genetic algorithm variable subset selection (GA-VSS). Conferentia Chemometrica, 27-29

Todeschini, R., Consonni, V., Mauri, A. and Pavan, M. (2003). MobyDigs: software for regression and classification models by genetic algorithms. In Nature-inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks. Elsevier, 141-167
 
 2002
Consonni, V., Todeschini, R., Pavan, M., Gramatica, P. (2002). Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies. Journal of chemical information and computer sciences, 42, 693-705 [link]

Consonni, V., Todeschini, R., Pavan, M. (2002). Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors. Journal of chemical information and computer sciences, 42, 682-692 [link]

Gramatica, P., Pozzi, S., Consonni, V., Di Guardo, A. (2002). Classification of environmental pollutants for global mobility potential. SAR and QSAR in Environmental Research, 13, 205-217 [link]

Todeschini, R., Gramatica, P. (2002). New 3D molecular descriptors: the WHIM theory and QSAR applications. 3D QSAR in Drug design.Springer, 355-380
 
 2001
Benincori, T., Consonni, V., Gramatica, P., Pilati, T., Rizzo, S., Sannicolo, F., Todeschini, R., Zotti, G. (2001). Steric control of conductivity in highly conjugated polythiophenes. Chemistry of materials, 13, 1665-1673 [link]

Consonni, V., Todeschini, R. (2001). GETAWAY Descriptors: New Molecular Descriptors Combining Geometrical, Topological and Chemical Information for Physico-Chemical Properties Modelling and Drug Design. In Rational Approaches to Drug Design. Prous Science Prous Science, 235-240

Di Marzio, W., Galassi, S., Todeschini, R., Consolaro, F. (2001). Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. Chemosphere, 44, 401-406 [link]

Gramatica, P., Vighi, M., Consolaro, F., Todeschini, R., Finizio, A., Faust, M. (2001). QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action. Chemosphere, 42, 873-883 [link]

Vighi, M., Gramatica, P., Consolaro, F., Todeschini, R. (2001). QSAR and chemometric approaches for setting water quality objectives for dangerous chemicals. Ecotoxicology and environmental safety, 49, 206-220 [link]
 
 2000
Capitín-Vallvey, L.F., Navas, N., Del Olmo, M., Consonni, V., Todeschini, R. (2000). Resolution of mixtures of three nonsteroidal anti-inflammatory drugs by fluorescence using partial least squares multivariate calibration with previous wavelength selection by Kohonen artificial neural networks. Talanta, 52, 1069-1079 [link]

Cosentino, U., Moro, G., Bonalumi, D., Bonati, L., Lasagni, M., Todeschini, R., Pitea, D. (2000). A combined use of global and local approaches in 3D-QSAR. Chemometrics and intelligent laboratory systems, 52, 183-194 [link]

Forina, M., Lanteri, S. and Todeschini, R. (2000). Chemometrics for Sampling and Analysis: Theory and Environmental Applications. In Chemical Processes in Marine Environment. Springer, 387-404

Gramatica, P., Corradi, M., Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere, 41, 763-777 [link]

Pozzi, A., Cariati, F., Fermo, P., Consonni, V., Todeschini, R. (2000). Analytical characterisation of inorganic suspended matter in the Milan urban aerosol by micro FT-IR spectroscopy (part II). Annali di chimica, 90, 413-421

Todeschini, R. and Consonni, V. (2000). Handbook of molecular descriptors. Wiley-VCH, Weinheim, Germany,
 
 1990-2000
Bolzacchini, E., Consonni, V., Gramatica, P., Meinardi, S., Orlandi, M., Rindone, B., Todeschini, R., Blanca, M., Mayorga, C. (1999). Toward an in Vitro Test for the Diagnosis of Allergy to Penicillins. Synthesis, Characterization, and Use of +¦-Lactam and +¦-Lactam Metabolite Poly-l-lysines Which Recognize Human IgE Antibodies. Bioconjugate chemistry, 10, 332-337 [link]

Gramatica, P., Pozzi, S., Consolaro, F., Todeschini, R. (1999). Study of the POP atmospheric mobility by QSAR approach. Organohalogen Compounds, 41, 399-404 [link]

Gramatica, P., Navas, N., Todeschini, R. (1999). Classification of organic solvents and modelling of their physico-chemical properties by chemometric methods using different sets of molecular descriptors. Trends in Analytical Chemistry, 18, 461-471 [link]

Gramatica, P., Consonni, V., Todeschini, R. (1999). QSAR study on the tropospheric degradation of organic compounds. Chemosphere, 38, 1371-1378 [link]

Todeschini, R., Consonni, V., Galvagni, D., Gramatica, P. (1999). A New Molecular Structure Representation: Spectral Weighted Molecular (SWM) Signals for Studies of Molecular Similarity. Quimica Analitica, 18, 41-47

Todeschini, R., Consonni, V., Maiocchi, A. (1999). The K correlation index: theory development and its application in chemometrics. Chemometrics and intelligent laboratory systems, 46, 13-29 [link]

Todeschini, R., Galvagni, D., V-¦¦ülchez, J.L., Del Olmo, M., Navas, N. (1999). Kohonen artificial neural networks as a tool for wavelength selection in multicomponent spectrofluorimetric PLS modelling: application to phenol, o-cresol, m-cresol and p-cresol mixtures. TrAC Trends in Analytical Chemistry, 18, 93-98 [link]

Bolzacchini, E., Consonni, V., Lucini, R., Orlandi, M., Rindone, B. (1998). High-performance size-exclusion chromatographic behaviour of substituted benzoylpoly-l-lysines by principal component analysis and molecular dynamics simulation. Journal of Chromatography A, 813, 255-265 [link]

Gini, G., Testaguzza, V., Benfenati, E., Todeschini, R. (1998). Hybrid toxicology expert system: architecture and implementation of a multi-domain hybrid expert system for toxicology. Chemometrics and intelligent laboratory systems, 43, 135-145 [link]

Gramatica, P., Navas, N., Todeschini, R. (1998). 3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs). Chemometrics and intelligent laboratory systems, 40, 53-63 [link]

Antorini, M., Breme, U., Caccia, P., Grassi, C., Lebrun, S., Orsini, G., Taylor, G., Valsasina, B., Marengo, E., Todeschini, R. (1997). Hydroxylamine-induced cleavage of the asparaginylGÇôglycine motif in the production of recombinant proteins: the case of insulin-like growth factor I. Protein expression and purification, 11, 135-147 [link]

Bravi, G., Gancia, E., Mascagni, P., Pegna, M., Todeschini, R., Zaliani, A. (1997). MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. Journal of computer-aided molecular design, 11, 79-92 [link]

Chiorboli, C., Gramatica, P., Piazza, R., Pino, A., Todeschini, R. (1997). 3D-modelling and prediction by WHIM descriptors. Part 7. Physico-chemical properties of haloaromatics: Comparison between WHIM and topological descriptors. SAR and QSAR in Environmental Research, 7, 133-150 [link]

Mattiello, S., Verga, M., Todeschini, R. (1997). Application of chemometrics in the field of animal sciences. 2: Cluster analysis and classification. Zootecnica e Nutrizione Animale, 23, 172-178

Mattiello, S., Verga, M., Todeschini, R. (1997). Application of chemometrics in the field of animal sciences. 1: Data exploration and regression analysis. Zootecnica e Nutrizione Animale, 23, 167-172

Todeschini, R., Gramatica, P. (1997). 3D-modelling and Prediction by WHIM Descriptors. Part 6. Application of WHIM Descriptors in QSAR Studies. Quantitative Structure/Activity Relationships, 16, 120-125 [link]

Todeschini, R., Moro, G., Boggia, R., Bonati, L., Cosentino, U., Lasagni, M., Pitea, D. (1997). Modeling and prediction of molecular properties. Theory of grid-weighted holistic invariant molecular (G-WHIM) descriptors. Chemometrics and intelligent laboratory systems, 36, 65-73 [link]

Todeschini, R., Gramatica, P. (1997). SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors. Quantitative Structure/Activity Relationships, 16, 113-119 [link]

Todeschini, R., Vighi, M., Finizio, A., Gramatica, P. (1997). 30-Modelling and Prediction by WHIM Descriptors. Part 8. Toxicity and Physico-chemical Properties of Environmental Priority Chemicals by 2D-TI and 3D-WHIM Descriptors. SAR and QSAR in Environmental Research, 7, 173-193 [link]

Todeschini, R., Gramatica, P. (1997). The WHIM theory: New 3D molecular descriptors for QSAR in environmental modelling. SAR and QSAR in Environmental Research, 7, 89-115 [link]

Todeschini, R. (1997). Data correlation, number of significant principal components and shape of molecules. The K correlation index. Analytica chimica acta, 348, 419-430 [link]

Todeschini, R., Bettiol, C., Giurin, G., Gramatica, P., Miana, P., Argese, E. (1996). Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity blosensors of chlorophenols. Chemosphere, 33, 71-79 [link]

Todeschini, R., Vighi, M., Provenzani, R., Finizio, A., Gramatica, P. (1996). Modeling and prediction by using whim descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna. Chemosphere, 32, 1527-1545 [link]

Todeschini, R., Gramatica, P., Provenzani, R., Marengo, E. (1995). Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbons. Chemometrics and intelligent laboratory systems, 27, 221-229 [link]

Belvisi, L., Bravi, G., Scolastico, C., Vulpetti, A., Salimbeni, A., Todeschini, R. (1994). A 3D QSAR approach to the search for geometrical similarity in a series of nonpeptide angiotensin II receptor antagonists. Journal of computer-aided molecular design, 8, 211-220 [link]

Benincori, T., Brenna, E., Sannicolo, F., Trimarco, L., Zotti, G., Moro, G., Todeschini, R., Pilatic, T., and Zerbi, G. Steric effects in polybitniophenes. Science and Technology of Synthetic Metals, 1994.ICSM'94.International Conference on , 341. 1994. IEEE.

Frank, I.E. and Todeschini, R. (1994). The data analysis handbook. Elsevier

Pitea, D., Bonati, L., Collina, E., Cosentino, U., Lasagni, M., Moro, G., Todeschini, R. (1994). Chemometric approaches in environmental problems concerning PCDD and PCDF. Data interpretation and source correlation. Mechanisms of formation and destruction in MSW combustion process. Fresenius' journal of analytical chemistry, 348, 111-120

Todeschini, R. (1994). Data Analysis Handbook, The. Data Handling in Science and Technology. Elsevier Science & Technology

Lucini, R., Orlandi, M., Rindone, B., Sebastiano, R., Todeschini, R. (1993). Factors affecting cytochrome P-450 and horseradish peroxidase-catalyzed oxidative N-dealkylation of aromatic tertiary amines. A multivariate approach. Journal of molecular catalysis, 85, 97-108 [link]

Marengo, E., Todeschini, R. (1993). Linear discriminant hierarchical clustering: a modeling and cross-validable divisive clustering method. Chemometrics and intelligent laboratory systems, 19, 43-51 [link]

Cosentino, U., Moro, G., Pitea, D., Scolastico, S., Todeschini, R., Scolastico, C. (1992). Pharmacophore identification by molecular modeling and chemometrics: the case of HMG-CoA reductase inhibitors. Journal of computer-aided molecular design, 6, 47-60 [link]

Marengo, E., Todeschini, R. (1992). A new algorithm for optimal, distance-based experimental design. Chemometrics and intelligent laboratory systems, 16, 37-44 [link]

Todeschini, R., Marengo, E. (1992). Linear discriminant classification tree: a user-driven multicriteria classification method. Chemometrics and intelligent laboratory systems, 16, 25-35 [link]

Todeschini, R., Cazar, R., Collina, E. (1992). The chemical meaning of topological indices. Chemometrics and intelligent laboratory systems, 15, 51-59 [link]

Belvisi, L., Brossa, S., Salimbeni, A., Scolastico, C., Todeschini, R. (1991). Structure-activity relationship of Ca2+ channel blockers: A study using conformational analysis and chemometric methods. Journal of computer-aided molecular design, 5, 571-584 [link]

Cosentino, U., Moro, G., Pitea, D., Todeschini, R. (1991). Methodologies for the identification of the pharmacophore in series of bioactive compounds. Journal of Molecular Graphics, 9, 70 [link]

Cruciani, C., Clementi, S., Pitea, D., Lasagni, M., Todeschini, R. (1991). A chemometric approach for evaluating the efficiency of a pilot plant for MSW combustion. Chemosphere, 23, 1407-1416 [link]

Leardi, R., Marengo, E., Todeschini, R. (1991). A new procedure for the visual inspection of multivariate data of different geographic origins. Chemometrics and intelligent laboratory systems, 12, 181-187 [link]

Marengo, E., Todeschini, R. (1991). A fast method for the calculation of partial least squares coefficients. Chemometrics and intelligent laboratory systems, 12, 117-120 [link]

Pitea, D., Lasagni, M., Todeschini, R. (1991). Response surface models for the efficiency of a pilot plant form MSW combustion. Chemosphere, 23, 1407-1416 [link]

Todeschini, R. (1991). Molecular modeling of non-peptide angiotensin II receptor antagonists. Pharmaceutical and Pharmacological Letters, 1, 57-60

Todeschini, R. (1990). Weighted k-Nearest Neighbour Method for the Calculation of Missing Values. Chemometrics and intelligent laboratory systems, 9, 201-205 [link]

Todeschini, R. (1989). k-nearest neighbour method: The influence of data transformations and metrics. Chemometrics and intelligent laboratory systems, 6, 213-220 [link]