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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 | ||
| ||
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 | ||
| ||
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 | ||
| ||
CADD and Informatics in Drug Discovery / / edited by Mithun Rudrapal, Johra Khan
| CADD and Informatics in Drug Discovery / / edited by Mithun Rudrapal, Johra Khan |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (370 pages) |
| Disciplina | 615.1900285 |
| Collana | Interdisciplinary Biotechnological Advances |
| Soggetto topico |
Biology
Bioinformatics Medicine—Research Biology—Research Pharmacy Drugs—Design Biotechnology Biological Sciences Biomedical Research Structure-Based Drug Design |
| ISBN |
9789819913169
9789819913152 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1: Fundamentals of Computational Drug Design Approaches (CADD) -- Chapter 2: Molecular and Computational Modeling in Drug Design -- Chapter 3: Bioinformatics/Chemo-informatics Tools and Database in Drug Discovery -- Chapter 4: Computational Screening of Phytochemicals/Natural Products in Drug Discovery -- Chapter 5: Virtual Screening in Lead Discovery and Optimization -- Chapter 6: Target-based Screening (SBDD) in Lead Discovery -- Chapter 7: Pharmacophore-based and Similarity Search (LBDD) Screening in Lead Discovery -- Chapter 8: Receptor-based De Novo and Fragment-based Drug Design -- Chapter 9: Artificial Intelligence and Machine Learning in Drug Discovery -- Chapter 10: Network Pharmacology and System Biology Approaches -- Chapter 11: In Silico Pharmacology and Drug Repurposing Approaches -- Chapter 12: Advances in Bioinformatics and Computational Approaches in Drug Discovery -- Chapter 13: Challenges in Bioinformatics and Computational Approaches in Drug Discovery. |
| Record Nr. | UNINA-9910725088603321 |
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemoinformatics : a textbook / Johann Gasteiger, Thomas Engel (Eds.)
| Chemoinformatics : a textbook / Johann Gasteiger, Thomas Engel (Eds.) |
| Pubbl/distr/stampa | Weinheim : Wiley-VCH, c2003 |
| Descrizione fisica | XXX, 649 p. : ill. ; 25 cm. |
| Disciplina | 615.1900285 |
| Soggetto topico | Chimica farmaceutica - Elaborazione elettronica |
| ISBN | 3-527-30681-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNIBAS-000017732 |
| Weinheim : Wiley-VCH, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Dosage form design considerations . Volume I / / edited by Rakesh K. Tekade
| Dosage form design considerations . Volume I / / edited by Rakesh K. Tekade |
| Pubbl/distr/stampa | London, United Kingdom : , : Academic Press, an imprint of Elsevier, , [2018] |
| Descrizione fisica | 1 online resource (881 pages) : illustrations |
| Disciplina | 615.1900285 |
| Collana | Advances in pharmaceutical product development and research series |
| Soggetto topico |
Drugs - Design
Drugs - Dosage forms Drug development |
| ISBN |
9780128144237
0128144238 9780128144244 (electronic bk.) 0128144246 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Preformulation in Drug Research and Pharmaceutical product development 2. Physicochemical aspects to be considered in pharmaceutical product development 3. Role of physicochemical parameters on drug absorption and their implication in pharmaceutical product development 4. Physiologic factors related to drug absorption 5. Physicochemical, pharmaceutical, and biological considerations in GIT absorption of drugs 6. Influence of drug properties and routes of drug administration on the design of controlled release system 7. Stability and degradation studies for drug and drug product 8. First-pass metabolism considerations in pharmaceutical product development 9. Dissolution profile consideration in pharmaceutical product development 10. Drug disposition considerations in pharmaceutical product 11. Protein and tissue binging: implication on pharmacokinetic parameters 12. Preformulation studies of drug substances, protein, and Peptides: Role in drug discovery and pharmaceutical product development 13. Role of salt selection in drug discovery and development 14. Drug complexation: implications in drug solubilization and oral bioavailability enhancement 15. Solubility and solubilization approaches in pharmaceutical product development 16. Rheology and its implications on performance of liquid dosage forms 17. Micromeritics in pharmaceutical product development 18. Four stages of pharmaceutical product development: preformulation, prototype development and scale-up, biological aspects, and commercialization 19. Scale-up studies in pharmaceutical products development 20. Manipulation of physiological processes for pharmaceutical product development 21. Impact of pharmaceutical product quality on clinical efficacy 22. Formulation additives used in pharmaceutical products: emphasis on regulatory perspectives and GRAS |
| Record Nr. | UNINA-9910583085103321 |
| London, United Kingdom : , : Academic Press, an imprint of Elsevier, , [2018] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Evolutionary algorithms in molecular design [[electronic resource] /] / edited by David E. Clark
| Evolutionary algorithms in molecular design [[electronic resource] /] / edited by David E. Clark |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2000 |
| Descrizione fisica | 1 online resource (294 p.) |
| Disciplina | 615.1900285 |
| Altri autori (Persone) | ClarkDavid E. <1966-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Design - Mathematical models
Evolutionary computation Evolutionary programming (Computer science) |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-283-37033-6
9786613370334 3-527-61316-1 3-527-61317-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Evolutionary Algorithms in Molecular Design; Contents; 1 Introduction to Evolutionary Algorithms; 1.1 History and Biological Motivation; 1.2 Descriptive Comparison of Algorithms; 1.2.1 Representation; 1.2.2 Evolotionary Operators; 1.2.3 Selection and the Next Generation; 1.2.4 Self-Adaptation and Learning-Rule Methods; 1.3 Implementation Issues and Representative Applications of EAs in Drug Design; 1.3.1 Problem-Adapted EA Features; 1.3.2 Problem Suitability for EA Implementation; 1.3.3 EA Combination Methods; 1.4 Conclusions; 2 Small-molecule Geometry Optimization and Conformational Search
2.1 Introduction2.2 Evolutionary Algorithms; 2.2.1 Diversity; 2.2.2 Creation of New Solutions; 2.2.3 Constraint Satisfaction; 2.3 Technical Aspects of Method Comparisons; 2.4 Traditional Methods for Structure Optimization; 2.5 Evolutionary Methods for Structure Optimization; 2.5.1 Satisfying Constraints from Experiments; 2.5.2 Energy Minimization; 2.6 Discussion; 2.7 Conclusions; 3 Protein-Ligand Docking; 3.1 Molecular Structure and Medicine; 3.2 Computational Protein-Ligand Docking; 3.2.1 Scoring Functions; 3.2.2 Level of Allowed Molecular Flexibility 3.2.3 Testing and Evaluating Docking Methods3.3 Evolutionary Algorithms for Protein-Ligand Docking; 3.4 Published Methods; 3.5 Representation of the Genome; 3.6 Hybrid Evolutionary Algorithms; 3.7 Conclusions; 4 De Now Molecular Design; 4.1 Introduction; 4.2 Overview of a Genetic Algorithm; 4.3 Defining the Constraints; 4.4 Applications of EAs to De Novo Design; 4.5 Applications of EAs to Pharmacophore Mapping; 4.6 Applications of EAs to Receptor Modeling; 4.7 Discussion; 4.8 Conclusions; 5 Quantitative Structure- Activity Relationships; 5.1 Introduction; 5.2 Key Tasks in QSAR Development 5.2.1 Descriptor Tabulation5.2.2 Feature Selection; 5.2.3 Model Construction; 5.2.4 Model Validation; 5.3 Availability of GA Programs; 5.4 Applications of GAs in QSAR; 5.4.1 GA-MLR Approach; 5.4.2 GA-PLS; 5.4.3 GA-NN; 5.4.4 Chance Correlation; 5.5 Discussion; 6 Chemometrics; 6.1 Introduction; 6.2 Parameter Estimation; 6.2.1 Curve Fitting; 6.2.2 Nonlinear Modeling; 6.2.3 Neural Networks; 6.3 Subset Selection; 6.3.1 Feature Selection; 6.3.2 Object Selection; 6.4 Miscellaneous; 6.4.1 Clustering and Classification; 6.5 Discussion; 7 Chemical Structure Handling; 7.1 Introduction 7.2 Representation and Searching of Chemical Structures7.3 Processing of 2-D Chemical Graphs; 7.4 Processing of 3-D Chemical Graphs; 7.4.1 Flexible 3-D Substructure Searching; 7.4.2 Identification of Common Structural Features in Sets of Ligands; 7.5 Field-Based Similarity Searching; 7.6 Generation of Molecular Alignments; 7.7 Conclusions; 8 Molecular Diversity Analysis and Combmatorial Library Design; 8.1 Introduction; 8.2 The Diversity of Genotypes: The Space of Chemistry; 8.3 The Diversity of Phenotypes: The Property Space; 8.4 Diversity and Distance Calculation 8.5 Connecting the Structure and the Property Space: Evolutionary Algorithms |
| Record Nr. | UNINA-9910144126803321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Evolutionary algorithms in molecular design [[electronic resource] /] / edited by David E. Clark
| Evolutionary algorithms in molecular design [[electronic resource] /] / edited by David E. Clark |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2000 |
| Descrizione fisica | 1 online resource (294 p.) |
| Disciplina | 615.1900285 |
| Altri autori (Persone) | ClarkDavid E. <1966-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Design - Mathematical models
Evolutionary computation Evolutionary programming (Computer science) |
| ISBN |
1-283-37033-6
9786613370334 3-527-61316-1 3-527-61317-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Evolutionary Algorithms in Molecular Design; Contents; 1 Introduction to Evolutionary Algorithms; 1.1 History and Biological Motivation; 1.2 Descriptive Comparison of Algorithms; 1.2.1 Representation; 1.2.2 Evolotionary Operators; 1.2.3 Selection and the Next Generation; 1.2.4 Self-Adaptation and Learning-Rule Methods; 1.3 Implementation Issues and Representative Applications of EAs in Drug Design; 1.3.1 Problem-Adapted EA Features; 1.3.2 Problem Suitability for EA Implementation; 1.3.3 EA Combination Methods; 1.4 Conclusions; 2 Small-molecule Geometry Optimization and Conformational Search
2.1 Introduction2.2 Evolutionary Algorithms; 2.2.1 Diversity; 2.2.2 Creation of New Solutions; 2.2.3 Constraint Satisfaction; 2.3 Technical Aspects of Method Comparisons; 2.4 Traditional Methods for Structure Optimization; 2.5 Evolutionary Methods for Structure Optimization; 2.5.1 Satisfying Constraints from Experiments; 2.5.2 Energy Minimization; 2.6 Discussion; 2.7 Conclusions; 3 Protein-Ligand Docking; 3.1 Molecular Structure and Medicine; 3.2 Computational Protein-Ligand Docking; 3.2.1 Scoring Functions; 3.2.2 Level of Allowed Molecular Flexibility 3.2.3 Testing and Evaluating Docking Methods3.3 Evolutionary Algorithms for Protein-Ligand Docking; 3.4 Published Methods; 3.5 Representation of the Genome; 3.6 Hybrid Evolutionary Algorithms; 3.7 Conclusions; 4 De Now Molecular Design; 4.1 Introduction; 4.2 Overview of a Genetic Algorithm; 4.3 Defining the Constraints; 4.4 Applications of EAs to De Novo Design; 4.5 Applications of EAs to Pharmacophore Mapping; 4.6 Applications of EAs to Receptor Modeling; 4.7 Discussion; 4.8 Conclusions; 5 Quantitative Structure- Activity Relationships; 5.1 Introduction; 5.2 Key Tasks in QSAR Development 5.2.1 Descriptor Tabulation5.2.2 Feature Selection; 5.2.3 Model Construction; 5.2.4 Model Validation; 5.3 Availability of GA Programs; 5.4 Applications of GAs in QSAR; 5.4.1 GA-MLR Approach; 5.4.2 GA-PLS; 5.4.3 GA-NN; 5.4.4 Chance Correlation; 5.5 Discussion; 6 Chemometrics; 6.1 Introduction; 6.2 Parameter Estimation; 6.2.1 Curve Fitting; 6.2.2 Nonlinear Modeling; 6.2.3 Neural Networks; 6.3 Subset Selection; 6.3.1 Feature Selection; 6.3.2 Object Selection; 6.4 Miscellaneous; 6.4.1 Clustering and Classification; 6.5 Discussion; 7 Chemical Structure Handling; 7.1 Introduction 7.2 Representation and Searching of Chemical Structures7.3 Processing of 2-D Chemical Graphs; 7.4 Processing of 3-D Chemical Graphs; 7.4.1 Flexible 3-D Substructure Searching; 7.4.2 Identification of Common Structural Features in Sets of Ligands; 7.5 Field-Based Similarity Searching; 7.6 Generation of Molecular Alignments; 7.7 Conclusions; 8 Molecular Diversity Analysis and Combmatorial Library Design; 8.1 Introduction; 8.2 The Diversity of Genotypes: The Space of Chemistry; 8.3 The Diversity of Phenotypes: The Property Space; 8.4 Diversity and Distance Calculation 8.5 Connecting the Structure and the Property Space: Evolutionary Algorithms |
| Record Nr. | UNINA-9910829880303321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
High-throughput screening in drug discovery [[e-book] /] / edited by Jörg Hüser
| High-throughput screening in drug discovery [[e-book] /] / edited by Jörg Hüser |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (371 p.) |
| Disciplina |
615.19
615.1900285 |
| Altri autori (Persone) | HüserJörg |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
High throughput screening (Drug development)
Pharmaceutical chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-72366-1
9786610723669 3-527-60932-6 3-527-60936-9 |
| Classificazione | 44.38 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
High-Throughput Screening in Drug Discovery; Foreword; List of Contents; Preface; List of Contributors; Part I Concept of Screening; 1 Chemical Genetics: Use of High-throughput Screening to Identify Small-molecule Modulators of Proteins Involved in Cellular Pathways with the Aim of Uncovering Protein Function; 1.1 Introduction; 1.2 Classical and Chemical Genetics; 1.2.1 Forward and Reverse Screens; 1.3 Identifying Bioactive Molecules; 1.4 Target Identification; 1.4.1 Hypothesis-driven Target Identification; 1.4.2 Affinity-based Target Identification
1.4.3 Genomic Methods of Target Identification1.4.4 Proteomic Methods; 1.5 Discovery for Basic Research Versus Pharmacotherapy Goals; 1.6 Chemical Genetic Screens in the Academic Setting; 1.7 Conclusions; 2 High-throughput Screening for Targeted Lead Discovery; 2.1 Chemical Libraries for High-throughput Screening; 2.2 Properties of Lead Structures; 2.3 Challenges to High-throughput Screening; 2.4 Assay Technologies for High-throughput Screening; 2.5 Laboratory Automation; 2.6 From Target Selection to Confirmed Hits - the HTS Workflow and its Vocabulary 2.7 Separating Specific Modulators from Off-Target Effects2.8 Data Analysis and Screening Results; 2.9 Conclusions; Part II Automation Technologies; 3 Tools and Technologies that Facilitate Automated Screening; 3.1 Introduction - the Necessity to Automate; 3.1.1 Compound Libraries; 3.1.2 Targets and Data Points; 3.1.3 Main Issues Facing HTS Groups Today; 3.1.4 Benefits of Miniaturization; 3.1.5 Benefits of Automated HTS; 3.1.6 Screening Strategies; 3.1.7 Ultra HTS (UHTS); 3.2 Sample Carriers; 3.2.1 A Brief History of the Microplate; 3.2.2 Microplate Usage Today; 3.2.3 Microplate Arrays 3.2.4 Non-microplate Alternatives3.2.4.1 Labchips; 3.2.4.2 LabCDs; 3.2.4.3 LabBrick; 3.2.4.4 Arrayed Compound Screening; 3.3 Liquid Handling Tools; 3.3.1 Main Microplate Dispense Mechanisms; 3.3.1.1 Pin Tools; 3.3.1.2 Air and Positive Displacement; 3.3.1.3 Peristaltic; 3.3.1.4 Solenoid-syringe; 3.3.1.5 Solenoid-pressure bottle; 3.3.1.6 Capillary Sipper; 3.3.1.7 Piezoelectric; 3.3.1.8 Acoustic Transducer; 3.3.2 HTS Liquid Handling Applications and Dispensing Technologies Used; 3.3.2.1 Bulk Reagent and Cell Addition; 3.3.2.2 Compound Reformatting and Nanoliter Dispensing 3.3.2.3 Cherry Picking and Serial Dilution3.3.2.4 Microplate Washing; 3.4 Detection Technologies; 3.4.1 Main Detection Modalities Used in HTS; 3.4.2 Plate Readers; 3.4.3 Plate Imagers; 3.4.3.1 Macro-imaging; 3.4.3.2 Micro-imaging; 3.4.4 Dispense and Read Devices; 3.4.5 Other Detection Technologies; 3.4.6 Automation of Detection Technologies; 3.4.7 Potential Sources of Reading Error; 3.5 Laboratory Robotics; 3.5.1 Traditional Workstations; 3.5.2 Robotic Sample Processors; 3.5.3 Plate Storage Devices; 3.5.4 Plate Moving Devices; 3.5.5 Fully Integrated Robotic Systems; 3.5.6 Turnkey Workstations 3.5.7 Automated Cell Culture Systems |
| Record Nr. | UNINA-9910143983303321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
High-throughput screening in drug discovery [[e-book] /] / edited by Jörg Hüser
| High-throughput screening in drug discovery [[e-book] /] / edited by Jörg Hüser |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (371 p.) |
| Disciplina |
615.19
615.1900285 |
| Altri autori (Persone) | HüserJörg |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
High throughput screening (Drug development)
Pharmaceutical chemistry |
| ISBN |
1-280-72366-1
9786610723669 3-527-60932-6 3-527-60936-9 |
| Classificazione | 44.38 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
High-Throughput Screening in Drug Discovery; Foreword; List of Contents; Preface; List of Contributors; Part I Concept of Screening; 1 Chemical Genetics: Use of High-throughput Screening to Identify Small-molecule Modulators of Proteins Involved in Cellular Pathways with the Aim of Uncovering Protein Function; 1.1 Introduction; 1.2 Classical and Chemical Genetics; 1.2.1 Forward and Reverse Screens; 1.3 Identifying Bioactive Molecules; 1.4 Target Identification; 1.4.1 Hypothesis-driven Target Identification; 1.4.2 Affinity-based Target Identification
1.4.3 Genomic Methods of Target Identification1.4.4 Proteomic Methods; 1.5 Discovery for Basic Research Versus Pharmacotherapy Goals; 1.6 Chemical Genetic Screens in the Academic Setting; 1.7 Conclusions; 2 High-throughput Screening for Targeted Lead Discovery; 2.1 Chemical Libraries for High-throughput Screening; 2.2 Properties of Lead Structures; 2.3 Challenges to High-throughput Screening; 2.4 Assay Technologies for High-throughput Screening; 2.5 Laboratory Automation; 2.6 From Target Selection to Confirmed Hits - the HTS Workflow and its Vocabulary 2.7 Separating Specific Modulators from Off-Target Effects2.8 Data Analysis and Screening Results; 2.9 Conclusions; Part II Automation Technologies; 3 Tools and Technologies that Facilitate Automated Screening; 3.1 Introduction - the Necessity to Automate; 3.1.1 Compound Libraries; 3.1.2 Targets and Data Points; 3.1.3 Main Issues Facing HTS Groups Today; 3.1.4 Benefits of Miniaturization; 3.1.5 Benefits of Automated HTS; 3.1.6 Screening Strategies; 3.1.7 Ultra HTS (UHTS); 3.2 Sample Carriers; 3.2.1 A Brief History of the Microplate; 3.2.2 Microplate Usage Today; 3.2.3 Microplate Arrays 3.2.4 Non-microplate Alternatives3.2.4.1 Labchips; 3.2.4.2 LabCDs; 3.2.4.3 LabBrick; 3.2.4.4 Arrayed Compound Screening; 3.3 Liquid Handling Tools; 3.3.1 Main Microplate Dispense Mechanisms; 3.3.1.1 Pin Tools; 3.3.1.2 Air and Positive Displacement; 3.3.1.3 Peristaltic; 3.3.1.4 Solenoid-syringe; 3.3.1.5 Solenoid-pressure bottle; 3.3.1.6 Capillary Sipper; 3.3.1.7 Piezoelectric; 3.3.1.8 Acoustic Transducer; 3.3.2 HTS Liquid Handling Applications and Dispensing Technologies Used; 3.3.2.1 Bulk Reagent and Cell Addition; 3.3.2.2 Compound Reformatting and Nanoliter Dispensing 3.3.2.3 Cherry Picking and Serial Dilution3.3.2.4 Microplate Washing; 3.4 Detection Technologies; 3.4.1 Main Detection Modalities Used in HTS; 3.4.2 Plate Readers; 3.4.3 Plate Imagers; 3.4.3.1 Macro-imaging; 3.4.3.2 Micro-imaging; 3.4.4 Dispense and Read Devices; 3.4.5 Other Detection Technologies; 3.4.6 Automation of Detection Technologies; 3.4.7 Potential Sources of Reading Error; 3.5 Laboratory Robotics; 3.5.1 Traditional Workstations; 3.5.2 Robotic Sample Processors; 3.5.3 Plate Storage Devices; 3.5.4 Plate Moving Devices; 3.5.5 Fully Integrated Robotic Systems; 3.5.6 Turnkey Workstations 3.5.7 Automated Cell Culture Systems |
| Record Nr. | UNINA-9910830771703321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
