Research projects

2009

LECTURE - Elena Fioravanzo, Arianna Bassan, "Application of Structure-Activity Relationships in the Chemical Hazard Assessment", CMTPI 2009 : Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Istanbul 04-08 luglio 2009.

POSTER - ACD/Workflow Manager. Design custom workflows and integrate with databasing applications to manage analytical data and samples, 49° Simposio AFI, Rimini 10-12 giugno 2009
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2008

POSTER - Elena Fioravanzo, Nicola Cazzolla, Massimo Mabilia, Rosella Ombrato, Marco Daniele Parenti, Matteo Stocchero, "combining In Silico Models To Develop More Accurate Classification Schemes In A Single Workflow To Predict Cyp3a4 Inhibition And Herg K+ Channel Affinities", Euro-qsar 2008, Septembre 21-26, 2008, Uppsala, Sweden.
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LECTURE - Elena Fioravanzo, Maria Alessandra Alisi, Nicola Cazzolla, Massimo Mabilia, Francesca Mancini, Giorgina Mangano, Caterina Maugeri, Donato Mosca, Rosella Ombrato, Marco Parenti and Marco Vitello,, “In Silico Lead Discovery and Lead Optimization Strategies Applied to PARP-1 and PPAR-g Receptors”, XIX National Meeting on Medicinal Chemistry, 14-18 September, 2008, Verona, Italy.
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LECTURE - E. Fioravanzo, E. Benfenati, E. Boriani, M.D. Parenti, A. Roncaglioni, M. Stocchero, "Predizioniin silico: proprietà chimico-fisiche"; Workshop - I modelli predittivi per il REACH: Istruzioni per l'uso, Milano, Istituto Mario Negri, luglio 2008.
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LECTURE - Marco Parenti, Alberto Cerri, Patrizia Ferrari, Elena Fioravanzo, Grazia Gallo, Mauro Gobbini, Matteo Stocchero, "General and Independent Approaches for the Prediction of Na+,K+-ATPase Inhibition at the Digitalis Receptor"; MATH/CHEM/COMP 2008 Conference, Verbania, Italy, Giugno 2008.
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LECTURE - Matteo Stocchero, "ACD/Labs. Create a complete inter-department analytical sample management system" NIR Italia 2008 - 3° Simposio di Spettroscopia NIR Lazise (VR), 22-23 maggio 2008

LECTURE - Lorenza Broccardo, "Umetrics. Software for chemometric applications; the OPLS algorithm" NIR Italia 2008 - 3° Simposio di Spettroscopia NIR Lazise (VR), 22-23 maggio 2008

 

2007

LECTURE - M.D. Parenti, A. Ciacci, S. Vincenti, E. Fioravanzo, G. Gallo, G. Giannini, M. Mabilia, Homology Modeling and Binding Affinity Studies on HDAC 2 and 6; XVIII Convegno Nazionale della Divisione di Chimica Farmaceutica della Società Chimica Italiana, Chieti, 16-20 Settembre 2007.
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LECTURE - E. Fioravanzo, M.A. Alisi, N. Cazzolla, M. Mabilia, G. Mangano, C. Maugeri, D. Mosca, R. Ombrato, M. Parenti and M. Vitiello, IN SILICO SCREENING IN LEAD DISCOVERY: PARP-1 AND PPARg RECEPTORS; 16th Camerino-Noordwijkerhout Symposium“An Overview of Receptor Chemistry”Camerino, September 9-13, 2007.
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POSTER - R. Ombrato, M.A. Alisi, N. Cazzolla, E. Fioravanzo, M. Mabilia, G. Mangano, C. Maugeri, D. Mosca, M. Parenti and M. Vitiello, IN SILICO SCREENING IN LEAD DISCOVERY APPLIED TO POLY(ADP-RIBOSE); 27 - 31 agosto 2007, St. Petersburg, Russia.
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POSTER - C.Maugeri, M.A.Alisi, I.Coletta, E.Fioravanzo, G.Mangano, R.Ombrato, V.Rincicotti, M.Vitiello and N.Cazzolla, ANALOGS OF MK-886 AS POTENTIAL ANTI-INFLAMMATORY DRUGS WITH A NOVEL MECHANISM OF ACTION; 27 - 31 Agosto 2007, St. Petersburg, Russia.
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2006

POSTER - E. Arnoldi, S. Dall'Acqua, M. Stocchero, G. Innocenti, Applicazione di tecniche chemiometriche a separazioni cromatografiche, VI Convegno Nazionale GICC, 18-21 dicembre 2006, Venezia.
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POSTER - R. Forlani, G. Dondio, E. Fioravanzo, M. Mabilia, Paola , P. Misiano and and V. Reali, In silico Classification Models of Membrane Permeabilità and P-glycoprotein Transport via hMDR1-MDCK cells, The 16th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling, 10 - 17 September 2006, Mediterranean Sea / Ita.
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POSTER - E. Fioravanzo, A. Ciacci, N. Dell’Uomo, E. Tassoni, G. Gallo, F. Giannessi, M. Mabilia, M.D. Parenti and P. Carminati, CALCULATION OF THE BINDING AFFINITY OF HUMAN PPARã ACTIVATORS USING THE LINEAR INTERACTION APPROXIMATION, The 16th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling, 10 - 17 September 2006, Mediterranean Sea / Italy.
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2005

LECTURE - Marco Parenti, Induced Fit and Pharmacophore generation approach applied to A2A Adenosine Receptor Antagonists; Second Joint Italian-Swiss Meeting on Medicinal Chemistry (ITCHMC2005) tenutosi a Modena, presso il forum Guido Monzani, dal 12 al 16 di Settembre 2005.
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POSTER - A. Ciacci, G. Gallo, M. Parenti, E. Fioravanzo, M. Mabilia, Methodological Approach To The Selection Of A Diversity-Enriched Library With Favorable Adme Properties And CNS Propensity; MGMS International Meeting 2005, “Biomolecular Simulation”, Trinity College, Dublin, Sept 11th-14th 2005.
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POSTER - Marco Daniele Parenti, Nicola Cazzolla, Lucia Durando, Elena Fioravanzo, Massimo Mabilia, Rosella Ombrato, Prediction Of Herg Affinity Values Using Independent Approaches; 8-9 giugno 2005, London, UK, In Silico Design of Bioactive Compounds: Absorption, Distribution, Metabolism, Excretion, and Toxicity.
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POSTER - Marco Daniele Parenti, Giulio Dondio, Elena Fioravanzo, Laura Fontanella, Roberto Forlani, Massimo Mabilia, Paola Misiano, General And Independent Approaches For The Prediction Of Cytochrome P450 2D6 Inhibition; 8-9 giugno 2005, London, UK, In Silico Design of Bioactive Compounds: Absorption, Distribution, Metabolism, Excretion, and Toxicity.
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LECTURE - Elena Fioravanzo, "MVDA - Multivariate Data Analysis - applied to analysis and prediction of physico-chemical properties", Workshop Data, Algorithm & Results in QSAR DARQ2005
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2004

POSTER - Roberto Forlani, Giulio Dondio, Elena Fioravanzo, Massimo Mabilia, Sujen Moioli, Marco D. Parenti and Morena Spreafico, Preliminary Studies On Comparison And Experimental Validation Of Two Virtual Docking Procedures; Euro-QSAR 2004, Istanbul, Turkey - September 2004.
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POSTER - Andrea Ciacci, Natalina Dell’Uomo, Grazia Gallo, Anna Floriana Sciarroni, Paolo Carminati, Massimo Mabilia, Elena Fioravanzo, Marco Daniele Parenti, Induced Fit And Virtual Docking Applied To PPARá And PPARã Agonists; Euro-QSAR 2004, Istanbul, Turkey - September 2004.
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POSTER - Massimo Mabilia, Elena Fioravanzo, Marco Daniele Parenti, Fast Database Screening By Generation Of Virtual Pharmacological Profiles; Euro-QSAR 2004, Istanbul, Turkey - September 2004.
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POSTER - E. Fioravanzo, N. Cazzolla, L. Durando, C. Ferrari, M. Mabilia, R. Ombrato, Prediction Of HERG Affinity Values Using Independent Approaches; Complexity in the Living: a problem-oriented approach, Roma, 28-30 settembre 2004.
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LECTURE - E. Fioravanzo, Induced Fit and Virtual Docking applied to PPAR-alpha and PPAR-gamma agonists; XVII Convegno Nazionale Della Divisione Di Chimica Farmaceutica Della Societa’ Chimica Italiana, Pisa 6-10 settembre 2004.
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POSTER - Grazia Gallo, Maria Ornella Tinti, Paolo Carminati, Fabio Giannessi, Natalina Dell’Uomo, Ferdinando Maria Milazzo, Anna Floriana Sciarroni, Elena Fioravanzo and Andrea Ciacci, Virtual docking of phenylthio-2-(methyl)propanoic acid derivatives: insights into new selective PPARa agonists; XVIIIth International Symposium on Medicinal Chemistry, 15-19 August 2004, Copenhagen, Denmark & Malmö, Sweden.
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2001

PRESENTAZIONE - Elena Fioravanzo, Massimo Mabilia, Filippo Magnaguagno, Giacomo De Mori, Alessandro Maiocchi, "An investigation into the effects of conformational flexibility on EVA descriptors." First Magna Graecia Medicinal Chemistry Workshop on New Perspectives in Drug Research, June 10-13 2001, Copanello, Catanzaro, Italy.
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2000

L. Almonte, A. Arduini, G. Calvisi, R. Catini, P. Chiodi, F. De Angelis E. De Fusco, N. Dell'Uomo, F. Giannessi, F. Giorgi, I. Lustrati, M. Mabilia, M. Marzi, P. Minetti, S. Muck, P. Pessotto, E. Tassoni, M.O. Tinti, "Reversible Carnitine Palmitolyltrasferase Inhibitors with Antidiabetic Activity. 1. Broad Chemical Diversity", XVIth International Symposium on Medicinal Chemistry, Bologna, Italy, September 18 - 22, 2000.

G. Gallo, F. Giorgi, M. Mabilia, S. Dallavalle, F. Zunino, "Topoisomerase I Inhibitors: Simulation of Ternary Complex Interactions and QSAR Studies of Captothecin Derivatives", 13th European Symposium on QSAR : Rational Approaches to Drug Design, Düsseldorf, Germany, 27 August - 1 September, 2000.

E. Fioravanzo, M. Mabilia, G. De Mori, A. Maiocchi, "Multiple Conformers EVA Descriptors Applied to Non-peptide Angiotensin II Receptor Antagonists", 13th European Symposium on QSAR : Rational Approaches to Drug Design, Düsseldorf, Germany, 27 August - 1 September, 2000.
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G. Gallo, F. Giorgi, M. Mabilia, S. Dallavalle, F. Zunino, "Topoisomerase I Inhibitors: Simulation of Ternary Complex Interactions and QSAR Studies of Captothecin Derivatives", 13th European Symposium on QSAR : Rational Approaches to Drug Design, Düsseldorf, Germany, 27 August - 1 September, 2000.

E. Fioravanzo, S. Guccione, H. Chen, M. C. Calogero, M. Mabilia, "A PARM Study of Non-peptide Angiotensin II Receptor Antagonists from SEA Alignment", 13th European Symposium on QSAR : Rational Approaches to Drug Design, Düsseldorf, Germany, 27 August - 1 September, 2000.

C. Marani Toro, M. Mabilia, E. Fioravanzo, C. Landolfi, F. Mancini, M. Tomaselli, M. Giannangeli, "Docking Studies and 3D QSAR on Cyclooxygenase-2 Inhibitors", 3th European Symposium on QSAR : Rational Approaches to Drug Design, Düsseldorf, Germany, 27 August - 1 September, 2000.

 

1998

C. Marani Toro, M. Mabilia, F. Mancini, M. Giannangeli, C. Milanese, "Modeling of Suramin-TNFa Interactions", 12th European Symposium on QSAR : Molecular Modeling and Prediction of Bioactivity, Copenhagen, Denmark, August 1998.

G. De Cillis, E. Fioravanzo, M. Mabilia, J. Cox, N. Farrell, "A Molecular Modeling Study of DNA Adducts of BBR3464, A New Phase I Clinical Agent", 12th European Symposium on QSAR : Molecular Modeling and Prediction of Bioactivity, Copenhagen, Denmark, August 1998.

M.G. Cima, G. Gallo, M. Mabilia, M.O. Tinti, M. Castorina, C. Pisano, E. Tassoni, "3D-SAR studies on a series of sulfonate dyes as protection agents against b-amyloid induced in vitro neurotoxicity", 12th European Symposium on QSAR : Molecular Modeling and Prediction of Bioactivity, Copenhagen, Denmark, August 1998.

G. Gallo, M. Mabilia, M. Santaniello, M.O Tinti, P. Chiodi, "QSAR of a series of Carnitine Acetyl Transferase (CAT) substrates", 12th European Symposium on QSAR : Molecular Modeling and Prediction of Bioactivity, Copenhagen, Denmark, August 1998.

 

1996

F. Giorgi, G. Gallo, M. Mabilia, M.O. Tinti, M. Calvani, "Structure-Activity Relationship of Carnitine Acetyl Transferase Agents", 11th European Symposium on QSAR : Computer-Assisted Lead Finding and Optimization, Lausanne, Switzerland, September 1996.

 

1995

M. Mabilia, "A case study", First European Workshop in Drug Design, Cortona, Italy, May 1995.

E. Fioravanzo, M. Mabilia, "Non-peptide Angiotensin II Receptor Antagonists: PCA & PLS analyses employing different types of 3D molecular descriptors", Design of Bioactive Compounds, Potsdam, Germany, September 1995.

 

1994

L. Belvisi, G. Bravi, G. Catalano, M. Mabilia, S. Scolastico, "Non Peptide Angiotensin II Receptor Antagonists: A 3D-QSAR CoMFA-like Approach", 1st European Conference on Computational Chemistry, State of the Art, Nancy, France, May 1994.

A. Pozzan, M. Mabilia, F. Dall'Acqua, P. Rodighiero, A. Guiotto, "Photoreactivity of Coumarin Analogues: A Molecular Mechanics and Quantum Mechanics Investigation", XIII International Symposium on Medicinal Chemistry, Paris, France, September 1994.

L. Belvisi, G. Bravi, G. Catalano, M. Mabilia, S. Scolastico, "A PCA/PLS Analysis of Non Peptide Angiotensin II Receptor Antagonists", 10th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modeling, Barcelona, Spain, September 1994.

A. Bernardi, E. Fioravanzo, C. Gennari, A. Vulpetti, "Origins of stereoselectivity in the addition of allyl- and crotylboronates to aldehydes : the development and application of a force field model of the transition states", First European Conference of Computational Chemistry, Nancy, 23 - 27 May 1994.

A. Maiocchi, L. Calabi, M. Mabilia, "Evaluation of AM1 and PM3 methods in the study of isomerism and comformational properties of x-ray contrast agents", 10th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modeling, Barcelona, Spain, September 1994.

 

1993

M. Mabilia, "A novel view of molecular modeling systems", Advanced Methodologies for Industrial and Academic Research Chemists, Certosa di Pontignano, Italy, January 1993.

M. Palumbo, M. Mabilia, F. Zunino, G. Capranico, "Potential Anticancer Agents Exhibiting Specific Binding to DNA", First International Cirbiom Symposium on Control of Gene Expression and Cancer Chemiotherapy, Nice, France, February 1993.

M. Palumbo, G. Capranico, S. Tinelli, M. Mabilia, A. Pozzan, F. Zunino, "Conformational properties fo Topoisomerase II inhibitors and sequence specificity of DNA cleavage", International Conference on DNA Recognition, Snekkersten, Denmark, August 1993.

G. Capranico, M. Palumbo, S. Tinelli, M. Mabilia, A. Pozzan, F. Zunino, "Relazione tra conformazione dei farmaci e specificitá di sequenza delle rotture del DNA mediate dalla Topoisomerasi II", X Riunione Nazionale di Oncologia Sperimentale, Bari, Italy, October 1993.

1992

M. Mabilia, "3-D QSAR", Scuola Europea di Chemiometria, Siena, Italy, April 1992.

M. Mabilia, "Review of Software and Hardware for Molecular Modeling", Workshop on Modeling and Chemometrics in Medicinal Chemistry, San Cassiano, Italy, June 1992.

A. Pozzan, M. Palumbo, F. Dall'Acqua, M. Mabilia, "Photoreactivity of Coumarin Derivatives: Pattern Recognition and QSAR Studies", 9th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modeling, Strasbourg, France, September 1992.

A. Pozzan, M. Palumbo, F. Dall'Acqua, M. Mabilia, "Photoreactivity of Psoralen Derivatives: A Molecular Mechanics and Quantum Mechanics Investigation", XII International Symposium on Medicinal Chemistry, Basel, Switzerland, September 1992.

 

1990

M. Mabilia, "CAMD: Realtá e Prospettive", Conferenza AFI su "Il Farmaco degli Anni ' 90", Salsomaggiore Terme, Italy, May 1990.

A.W. Tai, M. Mabilia, E.J. Lien, "Design of N-hydroxyguanidines as anticancer and antiviral agents", Third SCBA International Symposium and Workshop in the Chinese University of Hong Kong, Hong Kong, June 1990.

A.W. Tai, M. Mabilia, E.J. Lien, "Targeted Ribonucleotide Reductase Inhibitors - Design, Syntheses and QSAR's", 17th International Symposium on Controlled Release of Bioactive Materials, Reno, Nevada, July 1990.

A. Feriani, G. Gaviraghi, M. Mabilia, "Structure-Activity Studies on Lacidipine", VIII European Symposium on Quantitative Structure-Activity Relationships, Sorrento, Italy, September 1990.

1989

M. Mabilia, S. Kuen Yeap-Morpeth, "Building Proteins by Homology", IXth ICCCRE, Riva del Garda, Italy, June 1989.

M. Mabilia, "Automated Drug Design", Symposium on Molecular Modelling Techniques, University of Technology, Graz, Austria, January 1989.

M. Mabilia, "MITIE Transputer-Based Systems for Parallel Processing in Drug Design", Symposium on the Use of Molecular Modelling Techniques, University of Technology, Graz, Austria, January 1989.

M. Mabilia, "Grafica Computerizzata e Progettazione di Farmaci", University of Padua, Italy, May 1989.

 

1987

M. Mabilia, R.A. Pearlstein, A.J. Hopfinger, "Molecular Modelling of Zeolite Structures", Symposium on Supercomputer Research in Chemistry and Chemical Engineering, University of Minnesota, Minneapolis, March 1987.

M. Mabilia, R.A. Pearlstein, A.J. Hopfinger, "Molecular Modelling of the Sodalite Cage", Amoco/University Poster Session, Amoco Research Center, Naperville, Illinois, October 1987.

1985

S.E. Radak, R.A. Pearlstein, M. Mabilia, D.E. Walters, "Computational Chemistry Applications to Organic Synthesis", University of Iowa, Division of Medicinal Chemistry, Natural Products, March 1985.

S.E. Radak, R.A. Pearlstein, M. Mabilia, D.E. Walters, "Molecular Graphics and Computational Chemistry in Organic Synthesis", American Chemical Society, Milwaukee Section, Wisconsin, March 1985.

S.E. Radak, R.A. Pearlstein, M. Mabilia, D.E. Walters, "Computational Applications to Organic Chemistry", Department of Chemistry, University of Wyoming, Laramie, April 1985.

1984

A.J. Hopfinger, M. Mabilia, R.A. Pearlstein, "Intra- and Inter-molecular Modelling of the Inhibition of Dihydrofolate Reductases by Benzylpyrimidines", Symposium on Molecular Modelling and Drug Design, 18th Middle Atlantic Regional Meeting, May 1984.

D.E. Walters, M. Mabilia, "Molecular Mechanics Modelling of Sterically Controlled Reactions of Steroids", 25th Annual Medicinal Chemistry Symposium, S.U.N.Y. at Buffalo, June 1984.

R.A. Pearlstein, M. Mabilia, A.J. Hopfinger, "A QSAR Analysis of the Binding of Benzylpyrimidines to Dihydrofolate Reductases Using Molecular Shape Analysis", 5th European Symposium on QSAR, London, September 1984.

D.E. Walters, M. Mabilia, S.E. Radak, R.A. Pearlstein, A.J. Hopfinger, "Applications of Three-dimensional Drug Design", 2nd International Congress on Computers in Science, October 1984.

A. Cerri, E. Folpini, L. Quadri, M. Mabilia, P. Melloni, "Digitalis-like Steroids: QSAR of 17b-Hydrazonomethyl Derivatives", XIII International Symposium on Medicinal Chemistry, Paris, France, September 1984.