Laboratory of Chemometrics

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 experimental design.

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:

  1. "PLS Response Surface Optimization: the CARSO Procedure." S. Clementi, G. Cruciani, G. Curti, B. Skagerberg. J. of Chemometrics, 3, 499-509 (1989)
  2. "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)
  3. "D-optimal Designs in QSAR." M. Baroni, S. Clementi, G. Crucciani, N. Kettaneh-Wold, S. Wold. Quant. Struct.-Act. Relat. 12, 225-231 (1993)
  4. "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:

  1. "A Search for Specificity in DNA-Drug Interactions." G. Cruciani, P. Goodford J. Mol. Graphics, 12, 116-129 (1994)
  2. "A Novel Strategy for Improving Ligand Selectivity in Receptor-Based Drug Design." M. Pastor, G. Cruciani. J. Med. Chem. 38, 4637-4647 (1995)
  3. "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, 108-120 (1996)
  4. "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, 1455-1464 (1997)
  5. "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 (1997)
  6. "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 (2000).
  7. "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 (2000)
  8. "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. (submitted)

Most relevant chapters in books.

  1. "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.
  2. "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.
  3. "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.