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Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (367 p.)
Disciplina 615.10285
615.1900285
Altri autori (Persone) WaterbeemdHan van de
Collana Methods and principles in medicinal chemistry
Soggetto topico Pharmaceutical chemistry - Data processing
Drugs - Design - Data processing
Drugs - Research - Data processing
QSAR (Biochemistry)
Soggetto genere / forma Electronic books.
ISBN 1-281-84288-5
9786611842888
3-527-61567-9
3-527-61566-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Computer- Assisted Techniques in Drug Discovery; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 3D QSAR; 1.2 Databases; 1.3 Progress in Multivariate Data Analysis; 1.4 Scope of this Book; References; 2 3D QSAR: The Integration of QSAR with Molecular Modeling; 2.1 Chemometrics and Molecular Modeling; 2.1.1 Introduction; 2.1.2 QSAR Methodology using Molecular Modeling and Chemometrics; 2.1.2.1 Search for the Geometric Pharmacophore; 2.1.2.2 Quantitative Correlation between Molecular Properties and Activity; 2.1.2.3 Computer Programs; 2.1.3 Illustrative Examples
2.1.3.1 Amnesia-Reversal Compounds2.1.3.2 Non-Peptide Angiotensin II Receptor Antagonists; 2.1.3.3 HMG-CoA Reductase Inhibitors; 2.1.3.4 Antagonists at the 5-HT3 Receptor; 2.1.3.5 Polychlorinated Dibenzo-p-dioxins; 2.1.4 Conclusions; References; 2.2 3D QSAR Methods; 2.2.1 Introduction; 2.2.2 3D QSAR of a Series of Calcium Channel Agonists; 2.2.2.1 Molecular Alignment; 2.2.2.2 Charges; 2.2.2.3 Generating 3D Fields; 2.2.2.4 Compilation of GRID Maps; 2.2.2.5 Inclusion of Macroscopic Descriptors with 3D Field Data; 2.2.3 Statistical Analysis; 2.2.3.1 Results of the Analysis
2.2.3.2 Testing the Model2.2.4 Conclusions; References; 2.3 GOLPE Philosophy and Applications in 3D QSAR; 2.3.1 Introduction; 2.3.1.1 3D Molecular Descriptors and Chemometric Tools; 2.3.1.2 Unfolding Three-way Matrices; 2.3.2 The GOLPE Philosophy; 2.3.2.1 Variable Selection; 2.3.3 Applications; 2.3.3.1 PCA on the Target Matrix; 2.3.3.2 PCA on the Probe Matrix; 2.3.3.3 PLS Analysis on the Target Matrix; 2.3.3.4 PLS on Target Matrix as a Strategy to Ascertain the Active Conformation; 2.3.3.5 GOLPE with Different 3D Descriptors; 2.3.4 Conclusions and Perspectives; References
3 Rational Use of Chemical and Sequence Databases3.1 Molecular Similarity Analysis: Applications in Drug Discovery; 3.1.1 Introduction; 3.1.2 Similarity-Based Compound Selection; 3.1.2.1 Similarity Measures and Neighborhoods; 3.1.2.2 Application of 2D and 3D Similarity Measures; 3.1.2.3 Application of Dissimilarity-Based Compound Selection for Broad Screening; 3.1.3 Structure-Activity Maps (SAMs); 3.1.3.1 A Visual Analogy; 3.1.3.2 Representing Inter-Structure Distances; 3.1.3.3 Structure Maps; 3.1.3.4 Coloring a Structure Map; 3.1.4 Field-Based Similarity Methods
3.1.4.1 Field-Based Similarity Measures3.1.4.2 Field-Based Molecular Superpositions; 3.1.4.3 An Example of Field-Based Fitting: Morphine and Clonidine; 3.1.5 Conclusions; References; 3.2 Clustering of Chemical Structure Databases for Compound Selection; 3.2.1 Introduction; 3.2.2 Review of Clustering Methods; 3.2.2.1 Hierarchical Clustering Methods; 3.2.2.2 Non-Hierarchical Clustering Methods; 3.2.3 Choice of Clustering Method; 3.2.3.1 Computational Requirements; 3.2.3.2 Cluster Shapes; 3.2.3.3 Comparative Studies
3.2.4 Examples of the Selection of Compounds from Databases by Clustering Techniques
Record Nr. UNINA-9910144110203321
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (367 p.)
Disciplina 615.10285
615.1900285
Altri autori (Persone) WaterbeemdHan van de
Collana Methods and principles in medicinal chemistry
Soggetto topico Pharmaceutical chemistry - Data processing
Drugs - Design - Data processing
Drugs - Research - Data processing
QSAR (Biochemistry)
ISBN 1-281-84288-5
9786611842888
3-527-61567-9
3-527-61566-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Computer- Assisted Techniques in Drug Discovery; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 3D QSAR; 1.2 Databases; 1.3 Progress in Multivariate Data Analysis; 1.4 Scope of this Book; References; 2 3D QSAR: The Integration of QSAR with Molecular Modeling; 2.1 Chemometrics and Molecular Modeling; 2.1.1 Introduction; 2.1.2 QSAR Methodology using Molecular Modeling and Chemometrics; 2.1.2.1 Search for the Geometric Pharmacophore; 2.1.2.2 Quantitative Correlation between Molecular Properties and Activity; 2.1.2.3 Computer Programs; 2.1.3 Illustrative Examples
2.1.3.1 Amnesia-Reversal Compounds2.1.3.2 Non-Peptide Angiotensin II Receptor Antagonists; 2.1.3.3 HMG-CoA Reductase Inhibitors; 2.1.3.4 Antagonists at the 5-HT3 Receptor; 2.1.3.5 Polychlorinated Dibenzo-p-dioxins; 2.1.4 Conclusions; References; 2.2 3D QSAR Methods; 2.2.1 Introduction; 2.2.2 3D QSAR of a Series of Calcium Channel Agonists; 2.2.2.1 Molecular Alignment; 2.2.2.2 Charges; 2.2.2.3 Generating 3D Fields; 2.2.2.4 Compilation of GRID Maps; 2.2.2.5 Inclusion of Macroscopic Descriptors with 3D Field Data; 2.2.3 Statistical Analysis; 2.2.3.1 Results of the Analysis
2.2.3.2 Testing the Model2.2.4 Conclusions; References; 2.3 GOLPE Philosophy and Applications in 3D QSAR; 2.3.1 Introduction; 2.3.1.1 3D Molecular Descriptors and Chemometric Tools; 2.3.1.2 Unfolding Three-way Matrices; 2.3.2 The GOLPE Philosophy; 2.3.2.1 Variable Selection; 2.3.3 Applications; 2.3.3.1 PCA on the Target Matrix; 2.3.3.2 PCA on the Probe Matrix; 2.3.3.3 PLS Analysis on the Target Matrix; 2.3.3.4 PLS on Target Matrix as a Strategy to Ascertain the Active Conformation; 2.3.3.5 GOLPE with Different 3D Descriptors; 2.3.4 Conclusions and Perspectives; References
3 Rational Use of Chemical and Sequence Databases3.1 Molecular Similarity Analysis: Applications in Drug Discovery; 3.1.1 Introduction; 3.1.2 Similarity-Based Compound Selection; 3.1.2.1 Similarity Measures and Neighborhoods; 3.1.2.2 Application of 2D and 3D Similarity Measures; 3.1.2.3 Application of Dissimilarity-Based Compound Selection for Broad Screening; 3.1.3 Structure-Activity Maps (SAMs); 3.1.3.1 A Visual Analogy; 3.1.3.2 Representing Inter-Structure Distances; 3.1.3.3 Structure Maps; 3.1.3.4 Coloring a Structure Map; 3.1.4 Field-Based Similarity Methods
3.1.4.1 Field-Based Similarity Measures3.1.4.2 Field-Based Molecular Superpositions; 3.1.4.3 An Example of Field-Based Fitting: Morphine and Clonidine; 3.1.5 Conclusions; References; 3.2 Clustering of Chemical Structure Databases for Compound Selection; 3.2.1 Introduction; 3.2.2 Review of Clustering Methods; 3.2.2.1 Hierarchical Clustering Methods; 3.2.2.2 Non-Hierarchical Clustering Methods; 3.2.3 Choice of Clustering Method; 3.2.3.1 Computational Requirements; 3.2.3.2 Cluster Shapes; 3.2.3.3 Comparative Studies
3.2.4 Examples of the Selection of Compounds from Databases by Clustering Techniques
Record Nr. UNISA-996217063403316
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. di Salerno
Opac: Controlla la disponibilità qui
Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Advanced computer-assisted techniques in drug discovery [[electronic resource] /] / edited by Han van de Waterbeemd
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (367 p.)
Disciplina 615.10285
615.1900285
Altri autori (Persone) WaterbeemdHan van de
Collana Methods and principles in medicinal chemistry
Soggetto topico Pharmaceutical chemistry - Data processing
Drugs - Design - Data processing
Drugs - Research - Data processing
QSAR (Biochemistry)
ISBN 1-281-84288-5
9786611842888
3-527-61567-9
3-527-61566-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Computer- Assisted Techniques in Drug Discovery; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 3D QSAR; 1.2 Databases; 1.3 Progress in Multivariate Data Analysis; 1.4 Scope of this Book; References; 2 3D QSAR: The Integration of QSAR with Molecular Modeling; 2.1 Chemometrics and Molecular Modeling; 2.1.1 Introduction; 2.1.2 QSAR Methodology using Molecular Modeling and Chemometrics; 2.1.2.1 Search for the Geometric Pharmacophore; 2.1.2.2 Quantitative Correlation between Molecular Properties and Activity; 2.1.2.3 Computer Programs; 2.1.3 Illustrative Examples
2.1.3.1 Amnesia-Reversal Compounds2.1.3.2 Non-Peptide Angiotensin II Receptor Antagonists; 2.1.3.3 HMG-CoA Reductase Inhibitors; 2.1.3.4 Antagonists at the 5-HT3 Receptor; 2.1.3.5 Polychlorinated Dibenzo-p-dioxins; 2.1.4 Conclusions; References; 2.2 3D QSAR Methods; 2.2.1 Introduction; 2.2.2 3D QSAR of a Series of Calcium Channel Agonists; 2.2.2.1 Molecular Alignment; 2.2.2.2 Charges; 2.2.2.3 Generating 3D Fields; 2.2.2.4 Compilation of GRID Maps; 2.2.2.5 Inclusion of Macroscopic Descriptors with 3D Field Data; 2.2.3 Statistical Analysis; 2.2.3.1 Results of the Analysis
2.2.3.2 Testing the Model2.2.4 Conclusions; References; 2.3 GOLPE Philosophy and Applications in 3D QSAR; 2.3.1 Introduction; 2.3.1.1 3D Molecular Descriptors and Chemometric Tools; 2.3.1.2 Unfolding Three-way Matrices; 2.3.2 The GOLPE Philosophy; 2.3.2.1 Variable Selection; 2.3.3 Applications; 2.3.3.1 PCA on the Target Matrix; 2.3.3.2 PCA on the Probe Matrix; 2.3.3.3 PLS Analysis on the Target Matrix; 2.3.3.4 PLS on Target Matrix as a Strategy to Ascertain the Active Conformation; 2.3.3.5 GOLPE with Different 3D Descriptors; 2.3.4 Conclusions and Perspectives; References
3 Rational Use of Chemical and Sequence Databases3.1 Molecular Similarity Analysis: Applications in Drug Discovery; 3.1.1 Introduction; 3.1.2 Similarity-Based Compound Selection; 3.1.2.1 Similarity Measures and Neighborhoods; 3.1.2.2 Application of 2D and 3D Similarity Measures; 3.1.2.3 Application of Dissimilarity-Based Compound Selection for Broad Screening; 3.1.3 Structure-Activity Maps (SAMs); 3.1.3.1 A Visual Analogy; 3.1.3.2 Representing Inter-Structure Distances; 3.1.3.3 Structure Maps; 3.1.3.4 Coloring a Structure Map; 3.1.4 Field-Based Similarity Methods
3.1.4.1 Field-Based Similarity Measures3.1.4.2 Field-Based Molecular Superpositions; 3.1.4.3 An Example of Field-Based Fitting: Morphine and Clonidine; 3.1.5 Conclusions; References; 3.2 Clustering of Chemical Structure Databases for Compound Selection; 3.2.1 Introduction; 3.2.2 Review of Clustering Methods; 3.2.2.1 Hierarchical Clustering Methods; 3.2.2.2 Non-Hierarchical Clustering Methods; 3.2.3 Choice of Clustering Method; 3.2.3.1 Computational Requirements; 3.2.3.2 Cluster Shapes; 3.2.3.3 Comparative Studies
3.2.4 Examples of the Selection of Compounds from Databases by Clustering Techniques
Record Nr. UNINA-9910830440503321
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Advanced computer-assisted techniques in drug discovery / / edited by Han van de Waterbeemd
Advanced computer-assisted techniques in drug discovery / / edited by Han van de Waterbeemd
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (367 p.)
Disciplina 615/.19/00285
Altri autori (Persone) WaterbeemdHan van de
Collana Methods and principles in medicinal chemistry
Soggetto topico Pharmaceutical chemistry - Data processing
Drugs - Design - Data processing
Drugs - Research - Data processing
QSAR (Biochemistry)
ISBN 1-281-84288-5
9786611842888
3-527-61567-9
3-527-61566-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Computer- Assisted Techniques in Drug Discovery; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 3D QSAR; 1.2 Databases; 1.3 Progress in Multivariate Data Analysis; 1.4 Scope of this Book; References; 2 3D QSAR: The Integration of QSAR with Molecular Modeling; 2.1 Chemometrics and Molecular Modeling; 2.1.1 Introduction; 2.1.2 QSAR Methodology using Molecular Modeling and Chemometrics; 2.1.2.1 Search for the Geometric Pharmacophore; 2.1.2.2 Quantitative Correlation between Molecular Properties and Activity; 2.1.2.3 Computer Programs; 2.1.3 Illustrative Examples
2.1.3.1 Amnesia-Reversal Compounds2.1.3.2 Non-Peptide Angiotensin II Receptor Antagonists; 2.1.3.3 HMG-CoA Reductase Inhibitors; 2.1.3.4 Antagonists at the 5-HT3 Receptor; 2.1.3.5 Polychlorinated Dibenzo-p-dioxins; 2.1.4 Conclusions; References; 2.2 3D QSAR Methods; 2.2.1 Introduction; 2.2.2 3D QSAR of a Series of Calcium Channel Agonists; 2.2.2.1 Molecular Alignment; 2.2.2.2 Charges; 2.2.2.3 Generating 3D Fields; 2.2.2.4 Compilation of GRID Maps; 2.2.2.5 Inclusion of Macroscopic Descriptors with 3D Field Data; 2.2.3 Statistical Analysis; 2.2.3.1 Results of the Analysis
2.2.3.2 Testing the Model2.2.4 Conclusions; References; 2.3 GOLPE Philosophy and Applications in 3D QSAR; 2.3.1 Introduction; 2.3.1.1 3D Molecular Descriptors and Chemometric Tools; 2.3.1.2 Unfolding Three-way Matrices; 2.3.2 The GOLPE Philosophy; 2.3.2.1 Variable Selection; 2.3.3 Applications; 2.3.3.1 PCA on the Target Matrix; 2.3.3.2 PCA on the Probe Matrix; 2.3.3.3 PLS Analysis on the Target Matrix; 2.3.3.4 PLS on Target Matrix as a Strategy to Ascertain the Active Conformation; 2.3.3.5 GOLPE with Different 3D Descriptors; 2.3.4 Conclusions and Perspectives; References
3 Rational Use of Chemical and Sequence Databases3.1 Molecular Similarity Analysis: Applications in Drug Discovery; 3.1.1 Introduction; 3.1.2 Similarity-Based Compound Selection; 3.1.2.1 Similarity Measures and Neighborhoods; 3.1.2.2 Application of 2D and 3D Similarity Measures; 3.1.2.3 Application of Dissimilarity-Based Compound Selection for Broad Screening; 3.1.3 Structure-Activity Maps (SAMs); 3.1.3.1 A Visual Analogy; 3.1.3.2 Representing Inter-Structure Distances; 3.1.3.3 Structure Maps; 3.1.3.4 Coloring a Structure Map; 3.1.4 Field-Based Similarity Methods
3.1.4.1 Field-Based Similarity Measures3.1.4.2 Field-Based Molecular Superpositions; 3.1.4.3 An Example of Field-Based Fitting: Morphine and Clonidine; 3.1.5 Conclusions; References; 3.2 Clustering of Chemical Structure Databases for Compound Selection; 3.2.1 Introduction; 3.2.2 Review of Clustering Methods; 3.2.2.1 Hierarchical Clustering Methods; 3.2.2.2 Non-Hierarchical Clustering Methods; 3.2.3 Choice of Clustering Method; 3.2.3.1 Computational Requirements; 3.2.3.2 Cluster Shapes; 3.2.3.3 Comparative Studies
3.2.4 Examples of the Selection of Compounds from Databases by Clustering Techniques
Record Nr. UNINA-9910877031503321
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Bioinformatics : from genomes to drugs / edited by Thomas Lengauer
Bioinformatics : from genomes to drugs / edited by Thomas Lengauer
Pubbl/distr/stampa Weinheim ; Cambridge : Wiley-VCH, c2002
Descrizione fisica 2 v. : ill. ; 25 cm
Disciplina 572.80285
Altri autori (Persone) Lengauer, T. (Thomas)
Collana Methods and principles in medicinal chemistry ; 14
Soggetto topico Bioinformatics
Drugs - Research - Data processing
Molecular biology - Data processing
ISBN 3527299882 (v. 1)
3527299882 (v. 2)
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto v. 1. Basic technologies -- v. 2. Applications
Record Nr. UNISALENTO-991001713439707536
Weinheim ; Cambridge : Wiley-VCH, c2002
Materiale a stampa
Lo trovi qui: Univ. del Salento
Opac: Controlla la disponibilità qui
Computational approaches in cheminformatics and bioinformatics [[electronic resource] /] / edited by Rajarshi Guha, Andreas Bender
Computational approaches in cheminformatics and bioinformatics [[electronic resource] /] / edited by Rajarshi Guha, Andreas Bender
Pubbl/distr/stampa Hoboken, NJ, : Wiley, c2012
Descrizione fisica 1 online resource (292 p.)
Disciplina 615.10285
Altri autori (Persone) GuhaRajarshi
BenderAndreas
Soggetto topico Cheminformatics
Bioinformatics
Drugs - Research - Data processing
ISBN 1-280-58824-1
9786613618078
1-118-13142-8
1-118-13141-X
1-118-13144-4
Classificazione SCI013050
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto COMPUTATIONAL APPROACHES IN CHEMINFORMATICS AND BIOINFORMATICS; CONTENTS; CONTRIBUTORS; FOREWORD; PREFACE; 1 BRIDGING CHEMICAL AND BIOLOGICAL INFORMATION: PUBLIC KNOWLEDGE SPACES; 2 BRIDGING CHEMICAL AND BIOLOGICAL DATA: IMPLICATIONS FOR PHARMACEUTICAL DRUG DISCOVERY; 3 CHEMOINFORMATICS TAKING BIOLOGY INTO ACCOUNT: PROTEOCHEMOMETRICS; 4 COMPOUND ACTIVITIES IN TIMES OF SYSTEMS BIOLOGY; 5 MOLECULAR DESCRIPTORS FOR BIOLOGICAL SYSTEMS; 6 GRAPHS: FLEXIBLE REPRESENTATIONS OF MOLECULAR STRUCTURES AND BIOLOGICAL NETWORKS; 7 WORKFLOW TOOLS FOR MANAGING BIOLOGICAL AND CHEMICAL DATA
8 USING CHEMICAL STRUCTURE TO INFER BIOLOGICAL FUNCTION9 USING CHEMICAL STRUCTURE AS PROBES FOR BIOLOGICAL NETWORKS; INDEX
Record Nr. UNINA-9910139709903321
Hoboken, NJ, : Wiley, c2012
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational approaches in cheminformatics and bioinformatics / / edited by Rajarshi Guha, Andreas Bender
Computational approaches in cheminformatics and bioinformatics / / edited by Rajarshi Guha, Andreas Bender
Edizione [1st ed.]
Pubbl/distr/stampa Hoboken, NJ, : Wiley, c2012
Descrizione fisica 1 online resource (292 p.)
Disciplina 615.10285
Altri autori (Persone) GuhaRajarshi
BenderAndreas
Soggetto topico Cheminformatics
Bioinformatics
Drugs - Research - Data processing
ISBN 1-280-58824-1
9786613618078
1-118-13142-8
1-118-13141-X
1-118-13144-4
Classificazione SCI013050
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto COMPUTATIONAL APPROACHES IN CHEMINFORMATICS AND BIOINFORMATICS; CONTENTS; CONTRIBUTORS; FOREWORD; PREFACE; 1 BRIDGING CHEMICAL AND BIOLOGICAL INFORMATION: PUBLIC KNOWLEDGE SPACES; 2 BRIDGING CHEMICAL AND BIOLOGICAL DATA: IMPLICATIONS FOR PHARMACEUTICAL DRUG DISCOVERY; 3 CHEMOINFORMATICS TAKING BIOLOGY INTO ACCOUNT: PROTEOCHEMOMETRICS; 4 COMPOUND ACTIVITIES IN TIMES OF SYSTEMS BIOLOGY; 5 MOLECULAR DESCRIPTORS FOR BIOLOGICAL SYSTEMS; 6 GRAPHS: FLEXIBLE REPRESENTATIONS OF MOLECULAR STRUCTURES AND BIOLOGICAL NETWORKS; 7 WORKFLOW TOOLS FOR MANAGING BIOLOGICAL AND CHEMICAL DATA
8 USING CHEMICAL STRUCTURE TO INFER BIOLOGICAL FUNCTION9 USING CHEMICAL STRUCTURE AS PROBES FOR BIOLOGICAL NETWORKS; INDEX
Record Nr. UNINA-9910809618303321
Hoboken, NJ, : Wiley, c2012
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui