Our group is active in Chemometrics since 1981
The philosophy of the group is to focus on an overall strategy using
only a few of the available chemometrical tools. In particular we work
with Principal Component Analysis (PCA), Partial Least Squares (PLS) and
Over the last few years our research has been oriented towards the
application of chemometrics to drug design and in particular to 3D-QSAR.
In this context we have developed some programs that constitute our main
research tools: GOLPE ,
VolSurf and ALMOND
Some old, classic articles:
- "PLS Response Surface Optimization: the CARSO Procedure."
S. Clementi, G. Cruciani, G. Curti, B. Skagerberg. J. of
Chemometrics, 3, 499-509 (1989)
- "Generating Optimal Linear PLS Estimations (GOLPE): An Advanced
Chemometric Tool for Handling 3D-QSAR Problems." M. Baroni, G.
Costantino, G. Cruciani, D. Riganelli, R. Valigi, S. Clementi. Quant.
Struct.-Act. Relat. 12, 9-20 (1993)
- "D-optimal Designs in QSAR." M. Baroni, S. Clementi, G.
Crucciani, N. Kettaneh-Wold, S. Wold. Quant. Struct.-Act. Relat.
12, 225-231 (1993)
- "Autocorrelation as a Tool for a Congruent Description of
Molecules in 3D-QSAR Studies." S. Clementi, G. Cruciani, D.
Riganelli, R. Valigi, G. Costantino, M. Baroni, S. Wold. Pharm.
Pharmacology Lett. 3, 5-8 (1993)
Most relevant articles in the last years:
- "A Search for Specificity in DNA-Drug Interactions." G.
Cruciani, P. Goodford J. Mol. Graphics, 12, 116-129
- "A Novel Strategy for Improving Ligand Selectivity in
Receptor-Based Drug Design." M. Pastor, G. Cruciani. J. Med.
Chem. 38, 4637-4647 (1995)
- "A New Set of Principal Properties for Heteroaromatics Obtained
by GRID." S. Clementi, G. Cruciani, P. Fifi, D. Riganelli, R.
Valigi, G. Musumarra Quant. Struct.-Act. Relat. 15,
- "Smart Region Definition (SRD): a New Way to Improve the
Predictive Ability and Interpretability of 3D-QSAR Models." M.
Pastor, G. Cruciani, S. Clementi. J. Med. Chem. 40,
- "A Strategy for the Incorporation of Water Molecules Present in
a Ligand-Binding Site into a 3D-QSAR Analysis." M. Pastor, G.
Cruciani, K. A. Watson. J. Med. Chem. 40, 4089-4102
- "3D-QSAR methods on the basis of ligand-receptor complexes.
Application of COMBINE and GRID/GOLPE methodologies to a series of
CYP1A2 ligands." J.J. Lozano, M. Pastor, G. Cruciani, K. Gaedt,
N.B. Centeno, F. Gago and F. Sanz. JCAMD 14, 341-353
- "Predicting Blood-Brain Barrier Permeation from
Three-Dimensional Molecular Structure." P. Crivori, G. Cruciani.
P.-A. Carrupt and B. Testa. J. Med. Chem. 43, 2204-20216
- "Grid Independent Descriptors (GRIND). A Novel Class of
Alignment-Independent Three-Dimensional Molecular Descriptors." M.
Pastor, G. Cruciani, I. McLay,S. Pickett and Sergio Clementi.
Most relevant chapters in books.
- "Variable Selection in PLS Analysis." in 3D QSAR in Drug
Design. Gabriele Cruciani, Sergio Clementi and Massimo Baroni. Hugo
Kubinyi (ed.). ESCOM. Leiden, 1993: pp 551-564.
- "Recent Developments in 3D QSAR Methodologies." in Rational
Molecular Design in Drug Research, Alfred Benzon Symposium 42. T.
Liljefors, F. S. Jørgensen, P. Krogsgaard-Larsen (eds.).
Munksgaard, Copenhagen 1998: pp 87-97.
- "GOLPE-Guided Region Selection" in 3D QSAR in Drug Design
Vol 2. Gabriele Cruciani, Sergio Clementi and Manuel Pastor. Hugo
Kubinyi, Gerd Folkers and Yvonne C. Martin (eds.). KLUWER/ESCOM.
Dordrecht, 1998: pp 71-86.