Online resources

Pubblications

A. A. Toropov, A. P. Toropova, E. Benfenati, G. Gini.
OCWLGI descriptors: theory and praxis. Current Computer Aided-Drug Design

G. Gini, A. M. Franchi, A. Manganaro, A. Golbamaki, E. Benfenati.
ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals. SAR and QSAR in Environmental Research

A. A. Toropov, A. P. Toropova, C. I. Cappelli, E. Benfenati.
CORAL: Model for octanol/water partition coefficient. Fluid Phase Equilibria

A. Worachartcheewan, P. Mandi, V. Prachayasittikul, A. P. Toropova, A. A. Toropov, C. Nantasenamat.
Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors. Chemometrics and Intelligent Laboratory Systems

A. A. Toropov, A. P. Toropova, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, G. De Nucci.
QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. Biochemical and Biophysical Research Communications

A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski.
CORAL: QSPRs of enthalpies of formation of organometallic compounds. Journal of Mathematical Chemistry

A. Cassano, G. Raitano, E. Mombelli, A. Fernández, J. Cester, A. Roncaglioni, E. Benfenati.
Evaluation of QSAR models for the prediction of ames genotoxicity: a retrospective exercise on the chemical substances registered under the EU REACH regulation. Journal of Environmental Science and Health, Part C: Environmental Carcinogenesis and Ecotoxicology Reviews

A. Lombardo, F. Pizzo, E. Benfenati, A. Manganaro, T. Ferrari, G. Gini.
A new in silico classification model for ready biodegradability, based on molecular fragments. Chemosphere

M. Floris, A. Manganaro, O. Nicolotti, R. Medda, G. F. Mangiatordi, E. Benfenati.
A generalizable definition of chemical similarity for read-across. Journal of Cheminformatics

C.I. Cappelli, E. Benfenati, J. Cester.
Evaluation of QSAR models for predicting the partition coefficient (logP) of chemicals under the REACH regulation. Environmental Research

P. Kamath, G. Raitano, A. Fernández, R. Rallo, E. Benfenati.
In silico exploratory study using structure-activity relationship models and metabolic information for prediction of mutagenicity based on the Ames test and rodent micronucleus assay, SAR and QSAR in Environmental Research

E. Benfenati, A. Roncaglioni, M.I. Petoumenou, C.I. Cappelli, G. Gini.
Integrating QSAR and read-across for environmental assessment. SAR and QSAR in Environmental Research

M.I. Petoumenou, F. Pizzo, J. Cester, Alberto Fernández, E. Benfenati.
Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models. Environmental Research

Journal Article

Alternative alla sperimentazione animale: la ricerca va avanti
Somarè S., Laboratorio 2000, 01/14 February

Workshop Proceedings

VEGA-QSAR: AI inside a platform for predictive toxicology
Benfenati E. (1), Manganaro A. (1) and Gini G. (2)
Proceedings of the workshop "Popularize Artificial Intelligence 2013", December 5th 2013, Turin, Italy
Published on CEUR Workshop Proceedings Vol-1107

  • IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy
  • DEIB, Politecnico di Milano, Italy

Official Project Materials and Documents

CALEIDOS LIFE+ Project - Information Board

CALEIDOS LIFE+ Project - Final Report

Newsletters

CALEIDOS - First Newsletter, September 2013

CALEIDOS Workshop Newsletter, Marzo 2015

CALEIDOS Presentation of Results Newsletter, April 2015

CALEIDOS Newsletter Can the mutagenic potential of chemicals falling within the remit of the REACH regulation be reliably predicted by (Q)SAR models?, April 2015