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

A Problem-Solving Approach to Electric Circuits : Volume IV / / by Farzin Asadi

• Record Nr.: UNINA9911040911903321
• Autore: Asadi Farzin
• Pubbl/distr/stampa: Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025
• ISBN: 3-031-96586-8
• Edizione: [1st ed. 2025.]
• Descrizione fisica: 1 online resource (XI, 324 p. 505 illus., 494 illus. in color.)
• Collana: Engineering Series
• Disciplina: 006.22
• Soggetti: Embedded computer systems; Electronic circuit design; Electronics; Embedded Systems; Electronics Design and Verification; Electronics and Microelectronics, Instrumentation
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Nota di contenuto: Frequency response and circuit analysis in the s-Domain -- Forier series and Transform -- Natural frequencies.
• Sommario/riassunto: This book is designed for students taking circuit analysis courses. It includes examples and exercises that help students review and sharpen their knowledge of the subject while enhancing their classroom performance. Offering detailed solutions, multiple methods for solving problems, and clear explanations of concepts, this book aims to improve students' problem-solving skills and deepen their understanding of topics covered in electric circuit analysis courses. Covers a wide range of basic and advanced problems; Organizes problems by difficulty level, making it suitable for both well-prepared and under-prepared students; Includes a large number of solved problems with step-by-step explanations and solutions; Serves as a valuable supplement to core textbooks.