CASMedChem

Selected Journal Articles

Caron, G., Ravera, M., Ermondi, G.
Molecular Interaction Fields (MIFs) to Predict Lipophilicity and ADME Profile of Antitumor Pt(II) Complexes
Pharm. Res. 2011
DOI: 10.1007/s11095-010-0317-1

Ermondi, G., Caron, G., Pintos, I. G., Gerbaldo, M., Pérezb, M., Pérez, D. I., Gándarab, Z., Martínez, A., Gómez, G., Fall, Y.
An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: The case of a palinurin-related data set of non-ATP competitive Glycogen Synthase Kinase 3ß (GSK-3ß) inhibitors
ChemMedChem 2011
DOI: 10.1016/j.ejmech.2010.12.024

Esposito, R., Ermondi, G., Caron, G.
OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes
J. Comput.-Aided Mol. Des. 2009
DOI: 10.1007/s10822-009-9290-3

Ermondi, G.; Caron, G.
GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: The case of hERG K channel blockers
Eur. J. Med.Chem. 2009
DOI: 10.1016/j.ejmech.2008.11.009

Caron, G., Nurisso, A., Ermondi, G.
How to Extend the Use of Grid-Based Interaction Energy Maps from Chemistry to Biotopics
ChemMedChem., 2008
DOI: 10.1002/cmdc.200800259

Sapino, S., Trotta, M., Ermondi, G., Caron, G., Cavalli, R., Carlotti, M. E.
On the complexation of Trolox with methyl-beta-cyclodextrin: characterization, molecular modeling and photostabilizing properties.
J. Incl. Phenom. Macrocycl. Chem, 2008
DOI 10.1007/s10847-008-9504-7

Caron, G.; Ermondi, G.
Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR)
J. Med. Chem. 2007 DOI: 10.1021/jm0704651.

Caron, G.; Ermondi, G.; Testa,B.
Predicting the oxidative metabolism of statins: An application of the MetaSite® algorithm.
Pharm. Res. 2007, 24, 480-501.
**Featured paper of the month**

Selected book Chapters


Caron, G.; Scherrer,R.A.; Ermondi, G.
Lipophilicity, polarity and hydrophobicity
In Comprehensive Medicinal Chemistry (2nd Ed.)
Triggle,D.J.;Taylor,J.B.,Eds
Elsevier: Oxford, 2007; pp 425-452


Caron, G.; Ermondi, G.
Lipophilicity:chemical nature and biological relevance
In Molecular Drug Properties
Mannhold, R., Kubinyi,H., Folkers, G., Eds.;
Wiley VCH, 2007; pp 315-329.