Economia in trasformazione e doppio lavoro : il doppio lavoro nell'area casertana / una ricerca di Paola Clarizia, Pasquale Coppola, Gerardo Ragone, Roberto Serpieri, Antonella Spanò ; a cura di Gerardo Ragone

• Record Nr.: UNIORUON00179144
• Pubbl/distr/stampa: Bologna, : Il Mulino, 1983
• ISBN: 88-15-00263-4
• Descrizione fisica: 204 p. ; 20 cm
• Disciplina: 331
• Soggetti: CASERTA - Studi economici; Economia del lavoro
• Lingua di pubblicazione: Italiano
• Formato: Materiale a stampa
• Livello bibliografico: Monografia

Advanced computer-assisted techniques in drug discovery / / edited by Han van de Waterbeemd

• Record Nr.: UNINA9911019502003321
• Pubbl/distr/stampa: Weinheim ; ; New York, : VCH, c1995
• ISBN: 9786611842888; 9781281842886; 1281842885; 9783527615674; 3527615679; 9783527615667; 3527615660
• Descrizione fisica: 1 online resource (367 p.)
• Collana: Methods and principles in medicinal chemistry ; ; v. 3
• Altri autori (Persone): WaterbeemdHan van de
• Disciplina: 615/.19/00285
• Soggetti: Pharmaceutical chemistry - Data processing; Drugs - Design - Data processing; Drugs - Research - Data processing; QSAR (Biochemistry)
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• 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
• Sommario/riassunto: The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and ; time-consuming methodical errors.Topics covered include* combination of statistical methods and molecular modeling tools* rational use of databases* advanced statistical techniques* neural networks and expert systems in molecular design<br