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Drug design [[electronic resource] ] : cutting edge approaches / / edited by Darren R. Flower
| Drug design [[electronic resource] ] : cutting edge approaches / / edited by Darren R. Flower |
| Pubbl/distr/stampa | Cambridge, U.K., : Royal Society of Chemistry, c2002 |
| Descrizione fisica | 1 online resource (204 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) | FlowerDarren R |
| Collana | Special publication |
| Soggetto topico |
Drugs - Design
Drugs - Design - Mathematical models Artificial intelligence - Medical applications Drugs - Research - Methodology |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-84755-070-3
1-60119-027-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CONTENTS; Molecular Informatics: Sharpening Drug Design's Cutting Edge; High-Throughput X-Ray Crystallography for Drug Discovery; Trawling the Genome for G Protein-coupled Receptors: the Importance of Integrating Bioinformatic Approaches; Virtual Screening of Virtual Libraries - an Efficient Strategy for LeadGeneration; Virtual Techniques for Lead Optimisation; The Impact of Physical Organic Chemistry on the Control of Drug-likeProperties; Mutagenesis and Modelling Highlight the Critical Nature of theTM2-loop-TM3 Region of Biogenic Amine GPCRS; Computational Vaccine Design; Subject Index |
| Record Nr. | UNINA-9910450162003321 |
| Cambridge, U.K., : Royal Society of Chemistry, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Drug design : cutting edge approaches / / editor, Darren R. Flower
| Drug design : cutting edge approaches / / editor, Darren R. Flower |
| Pubbl/distr/stampa | Cambridge : , : Royal Society of Chemistry, , 2002 |
| Descrizione fisica | 1 online resource (x, 192 pages) : illustrations |
| Disciplina | 615.19 |
| Altri autori (Persone) | FlowerDarren R |
| Collana | Special publication |
| Soggetto topico |
Drugs - Design
Drugs - Design - Mathematical models Artificial intelligence - Medical applications Drugs - Research - Methodology |
| ISBN |
1-84755-070-3
1-60119-027-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CONTENTS; Molecular Informatics: Sharpening Drug Design's Cutting Edge; High-Throughput X-Ray Crystallography for Drug Discovery; Trawling the Genome for G Protein-coupled Receptors: the Importance of Integrating Bioinformatic Approaches; Virtual Screening of Virtual Libraries - an Efficient Strategy for LeadGeneration; Virtual Techniques for Lead Optimisation; The Impact of Physical Organic Chemistry on the Control of Drug-likeProperties; Mutagenesis and Modelling Highlight the Critical Nature of theTM2-loop-TM3 Region of Biogenic Amine GPCRS; Computational Vaccine Design; Subject Index |
| Record Nr. | UNINA-9910783441703321 |
| Cambridge : , : Royal Society of Chemistry, , 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Drug design : cutting edge approaches / / editor, Darren R. Flower
| Drug design : cutting edge approaches / / editor, Darren R. Flower |
| Pubbl/distr/stampa | Cambridge : , : Royal Society of Chemistry, , 2002 |
| Descrizione fisica | 1 online resource (x, 192 pages) : illustrations |
| Disciplina | 615.19 |
| Altri autori (Persone) | FlowerDarren R |
| Collana | Special publication |
| Soggetto topico |
Drugs - Design
Drugs - Design - Mathematical models Artificial intelligence - Medical applications Drugs - Research - Methodology |
| ISBN |
1-84755-070-3
1-60119-027-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | CONTENTS; Molecular Informatics: Sharpening Drug Design's Cutting Edge; High-Throughput X-Ray Crystallography for Drug Discovery; Trawling the Genome for G Protein-coupled Receptors: the Importance of Integrating Bioinformatic Approaches; Virtual Screening of Virtual Libraries - an Efficient Strategy for LeadGeneration; Virtual Techniques for Lead Optimisation; The Impact of Physical Organic Chemistry on the Control of Drug-likeProperties; Mutagenesis and Modelling Highlight the Critical Nature of theTM2-loop-TM3 Region of Biogenic Amine GPCRS; Computational Vaccine Design; Subject Index |
| Record Nr. | UNINA-9910814355903321 |
| Cambridge : , : Royal Society of Chemistry, , 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook for chemical process research and development / / Wenyi Zhao
| Handbook for chemical process research and development / / Wenyi Zhao |
| Autore | Zhao Wenyi (Chemist) |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2017] |
| Descrizione fisica | 1 online resource (859 pages) : illustrations |
| Disciplina | 615.1/9 |
| Soggetto topico |
Drugs - Research
Drugs - Research - Methodology Pharmaceutical industry |
| ISBN |
1-315-36731-9
1-315-35020-3 1-4987-6800-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Modes of reagent addition : control of impurity formation -- Chapter 2. Process optimization -- Chapter 3. Hazardous reactions -- Chapter 4. Catalytic reactions -- Chapter 5. Grignard reagent and related reactions -- Chapter 6. Challenging reaction intermediates -- Chapter 7. Protecting groups -- Chapter 8. Reaction solvents -- Chapter 9. Base reagent selection -- Chapter 10. Reagents for amide formation -- Chapter 11. Various reagent surrogates -- Chapter 12. Telescope approach -- Chapter 13. Stereochemistry -- Chapter 14. Design of new synthetic route -- Chapter 15. Reaction workup -- Chapter 16. Pharmaceutical salts -- Chapter 17. Solid form. |
| Record Nr. | UNINA-9910149366303321 |
Zhao Wenyi (Chemist)
|
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| Boca Raton : , : CRC Press, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow
| Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina | 615.5072/4 |
| Altri autori (Persone) |
PongAnnpey
ChowShein-Chung <1955-> |
| Soggetto topico |
Clinical trials
Drugs - Research - Methodology |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-429-13066-X
1-283-00453-4 9786613004536 1-4398-1017-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Preface; Editors; Contributors; Chapter 1. Overview of Adaptive Design Methods in Clinical Trials; Chapter 2. Fundamental Theory of Adaptive Designs with Unplanned Design Change in Clinical Trials with Blinded Data; Chapter 3. Bayesian Approach for Adaptive Design; Chapter 4. The Impact of Protocol Amendments in Adaptive Trial Designs; Chapter 5. From Group Sequential to Adaptive Designs; Chapter 6. Determining Sample Size for Classical Designs; Chapter 7. Sample Size Reestimation Design with Applications in Clinical Trials
Chapter 8. Adaptive Interim Analyses in Clinical TrialsChapter 9. Classical Dose-Finding Trial; Chapter 10. Improving Dose-Finding: A Philosophic View; Chapter 11. Adaptive Dose-Ranging Studies; Chapter 12. Seamless Phase I/II Designs; Chapter 13. Phase II/III Seamless Designs; Chapter 14. Sample Size Estimation/Allocation for Two-Stage Seamless Adaptive Trial Designs; Chapter 15. Optimal Response-Adaptive Randomization for Clinical Trials; Chapter 16. Hypothesis-Adaptive Design; Chapter 17. Treatment Adaptive Allocations in Randomized Clinical Trials: An Overview Chapter 18. Integration of Predictive Biomarker Diagnostics into Clinical Trials for New Drug DevelopmentChapter 19. Clinical Strategy for Study Endpoint Selection; Chapter 20. Adaptive Infrastructure; Chapter 21. Independent Data Monitoring Committees; Chapter 22. Targeted Clinical Trials; Chapter 23. Functional Genome-Wide Association Studies of Longitudinal Traits; Chapter 24. Adaptive Trial Simulation; Chapter 25. Efficiency of Adaptive Designs; Chapter 26. Case Studies in Adaptive Design; Chapter 27. Good Practices for Adaptive Clinical Trials; Back cover |
| Record Nr. | UNINA-9910459136803321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow
| Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina | 615.5072/4 |
| Altri autori (Persone) |
PongAnnpey
ChowShein-Chung <1955-> |
| Soggetto topico |
Clinical trials
Drugs - Research - Methodology |
| ISBN |
0-429-13066-X
1-283-00453-4 9786613004536 1-4398-1017-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Preface; Editors; Contributors; Chapter 1. Overview of Adaptive Design Methods in Clinical Trials; Chapter 2. Fundamental Theory of Adaptive Designs with Unplanned Design Change in Clinical Trials with Blinded Data; Chapter 3. Bayesian Approach for Adaptive Design; Chapter 4. The Impact of Protocol Amendments in Adaptive Trial Designs; Chapter 5. From Group Sequential to Adaptive Designs; Chapter 6. Determining Sample Size for Classical Designs; Chapter 7. Sample Size Reestimation Design with Applications in Clinical Trials
Chapter 8. Adaptive Interim Analyses in Clinical TrialsChapter 9. Classical Dose-Finding Trial; Chapter 10. Improving Dose-Finding: A Philosophic View; Chapter 11. Adaptive Dose-Ranging Studies; Chapter 12. Seamless Phase I/II Designs; Chapter 13. Phase II/III Seamless Designs; Chapter 14. Sample Size Estimation/Allocation for Two-Stage Seamless Adaptive Trial Designs; Chapter 15. Optimal Response-Adaptive Randomization for Clinical Trials; Chapter 16. Hypothesis-Adaptive Design; Chapter 17. Treatment Adaptive Allocations in Randomized Clinical Trials: An Overview Chapter 18. Integration of Predictive Biomarker Diagnostics into Clinical Trials for New Drug DevelopmentChapter 19. Clinical Strategy for Study Endpoint Selection; Chapter 20. Adaptive Infrastructure; Chapter 21. Independent Data Monitoring Committees; Chapter 22. Targeted Clinical Trials; Chapter 23. Functional Genome-Wide Association Studies of Longitudinal Traits; Chapter 24. Adaptive Trial Simulation; Chapter 25. Efficiency of Adaptive Designs; Chapter 26. Case Studies in Adaptive Design; Chapter 27. Good Practices for Adaptive Clinical Trials; Back cover |
| Record Nr. | UNINA-9910791892003321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow
| Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina | 615.5072/4 |
| Altri autori (Persone) |
PongAnnpey
ChowShein-Chung <1955-> |
| Soggetto topico |
Clinical trials
Drugs - Research - Methodology |
| ISBN |
0-429-13066-X
1-283-00453-4 9786613004536 1-4398-1017-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Preface; Editors; Contributors; Chapter 1. Overview of Adaptive Design Methods in Clinical Trials; Chapter 2. Fundamental Theory of Adaptive Designs with Unplanned Design Change in Clinical Trials with Blinded Data; Chapter 3. Bayesian Approach for Adaptive Design; Chapter 4. The Impact of Protocol Amendments in Adaptive Trial Designs; Chapter 5. From Group Sequential to Adaptive Designs; Chapter 6. Determining Sample Size for Classical Designs; Chapter 7. Sample Size Reestimation Design with Applications in Clinical Trials
Chapter 8. Adaptive Interim Analyses in Clinical TrialsChapter 9. Classical Dose-Finding Trial; Chapter 10. Improving Dose-Finding: A Philosophic View; Chapter 11. Adaptive Dose-Ranging Studies; Chapter 12. Seamless Phase I/II Designs; Chapter 13. Phase II/III Seamless Designs; Chapter 14. Sample Size Estimation/Allocation for Two-Stage Seamless Adaptive Trial Designs; Chapter 15. Optimal Response-Adaptive Randomization for Clinical Trials; Chapter 16. Hypothesis-Adaptive Design; Chapter 17. Treatment Adaptive Allocations in Randomized Clinical Trials: An Overview Chapter 18. Integration of Predictive Biomarker Diagnostics into Clinical Trials for New Drug DevelopmentChapter 19. Clinical Strategy for Study Endpoint Selection; Chapter 20. Adaptive Infrastructure; Chapter 21. Independent Data Monitoring Committees; Chapter 22. Targeted Clinical Trials; Chapter 23. Functional Genome-Wide Association Studies of Longitudinal Traits; Chapter 24. Adaptive Trial Simulation; Chapter 25. Efficiency of Adaptive Designs; Chapter 26. Case Studies in Adaptive Design; Chapter 27. Good Practices for Adaptive Clinical Trials; Back cover |
| Record Nr. | UNINA-9910799990703321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow
| Handbook of adaptive designs in pharmaceutical and clinical development / / edited by Annpey Pong, Shein-Chung Chow |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina | 615.5072/4 |
| Altri autori (Persone) |
PongAnnpey
ChowShein-Chung <1955-> |
| Soggetto topico |
Clinical trials
Drugs - Research - Methodology |
| ISBN |
0-429-13066-X
1-283-00453-4 9786613004536 1-4398-1017-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Preface; Editors; Contributors; Chapter 1. Overview of Adaptive Design Methods in Clinical Trials; Chapter 2. Fundamental Theory of Adaptive Designs with Unplanned Design Change in Clinical Trials with Blinded Data; Chapter 3. Bayesian Approach for Adaptive Design; Chapter 4. The Impact of Protocol Amendments in Adaptive Trial Designs; Chapter 5. From Group Sequential to Adaptive Designs; Chapter 6. Determining Sample Size for Classical Designs; Chapter 7. Sample Size Reestimation Design with Applications in Clinical Trials
Chapter 8. Adaptive Interim Analyses in Clinical TrialsChapter 9. Classical Dose-Finding Trial; Chapter 10. Improving Dose-Finding: A Philosophic View; Chapter 11. Adaptive Dose-Ranging Studies; Chapter 12. Seamless Phase I/II Designs; Chapter 13. Phase II/III Seamless Designs; Chapter 14. Sample Size Estimation/Allocation for Two-Stage Seamless Adaptive Trial Designs; Chapter 15. Optimal Response-Adaptive Randomization for Clinical Trials; Chapter 16. Hypothesis-Adaptive Design; Chapter 17. Treatment Adaptive Allocations in Randomized Clinical Trials: An Overview Chapter 18. Integration of Predictive Biomarker Diagnostics into Clinical Trials for New Drug DevelopmentChapter 19. Clinical Strategy for Study Endpoint Selection; Chapter 20. Adaptive Infrastructure; Chapter 21. Independent Data Monitoring Committees; Chapter 22. Targeted Clinical Trials; Chapter 23. Functional Genome-Wide Association Studies of Longitudinal Traits; Chapter 24. Adaptive Trial Simulation; Chapter 25. Efficiency of Adaptive Designs; Chapter 26. Case Studies in Adaptive Design; Chapter 27. Good Practices for Adaptive Clinical Trials; Back cover |
| Record Nr. | UNINA-9910807193803321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Pharmacophores and pharmacophore searches [[electronic resource] /] / edited by Thierry Langer and Rm̌y D. Hoffmann
| Pharmacophores and pharmacophore searches [[electronic resource] /] / edited by Thierry Langer and Rm̌y D. Hoffmann |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (397 p.) |
| Disciplina | 615.1901 |
| Altri autori (Persone) |
HoffmannRm̌y D
LangerThierry |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Research - Methodology
Drug development |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-72275-4
9786610722754 3-527-60916-4 3-527-60872-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Pharmacophores and Pharmacophore Searches; Contents; Preface; A Personal Foreword; List of Contributors; Part I Introduction; 1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist; 1.1 Definitions; 1.1.1 Functional Groups Considered as Pharmacophores: the Privileged Structure Concept; 1.2 Historical Perspective; 1.2.1 Early Considerations About Structure-Activity Relationships; 1.2.2 Early Considerations About the Concept of Receptors; 1.2.3 Ehrlich's "Magic Bullet"; 1.2.4 Fischer's "Lock and Key"; 1.3 Pharmacophores: the Viewpoint of a Medicinal Chemist
1.3.1 Two-dimensional Pharmacophores1.3.1.1 Sulfonamides and PABA; 1.3.1.2 Estrogens; 1.3.2 An Early Three-dimensional Approach: the Three-point Contact Model; 1.3.2.1 Clonidine and Its Interaction with the α-Adrenergic Receptor; 1.3.3 Criteria for a Satisfactory Pharmacophore Model [32]; 1.3.4 Combination of Pharmacophores; 1.4 Conclusion; References; Part II Pharmacophore Approaches; 2 Pharmacophore Model Generation Software Tools; 2.1 Introduction; 2.2 Molecular Alignments; 2.2.1 Handling Flexibility; 2.2.2 Alignment Techniques; 2.2.3 Scoring and Optimization; 2.3 Pharmacophore Modeling 2.3.1 Compound Structures and Conformations2.3.2 Representation of Interactions in the Pharmacophore Models; 2.3.3 Conformational Expansion; 2.3.4 Comparison; 2.3.5 Pharmacophores, Validation and Usage; 2.4 Automated Pharmacophore Generation Methods; 2.4.1 Methods Using Pharmacophore Features and Geometric Constraints; 2.4.1.1 DISCO, GASP and GALAHAD; 2.4.1.2 Catalyst; 2.4.1.3 Phase; 2.4.1.4 Pharmacophores in MOE; 2.4.2 Field-based Methods; 2.4.2.1 CoMFA; 2.4.2.2 XED; 2.4.3 Pharmacophore Fingerprints; 2.4.3.1 ChemX/ChemDiverse, PharmPrint, OSPPREYS, 3D Keys, Tuplets; 2.5 Other Methods 2.5.1 SCAMPI2.5.2 THINK; 2.5.3 Feature Trees; 2.5.4 ILP; 2.6 Conclusions; References; 3 Alignment-free Pharmacophore Patterns - A Correlation-vector Approach; 3.1 Introduction; 3.2 The Correlation-vector Approach; 3.2.1 The Concept; 3.2.2 Comparison of Molecular Topology: CATS; 3.2.3 Comparison of Molecular Conformation: CATS3D; 3.2.4 Comparison of Molecular Surfaces: SURFCATS; 3.3 Applications; 3.3.1 Retrospective Screening Studies; 3.3.2 Scaffold-hopping Potential; 3.3.3 Prospective Virtual Screening; 3.4 New Methods Influenced by the Correlation-vector Approach 3.4.1 "Fuzzy" Pharmacophores: SQUID3.4.2 Feature Point Pharmacophores: FEPOPS; 3.5 Conclusions; Acknowledgments; Abbreviations; References; 4 Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis; 4.1 Introduction: from Linear to Non-linear Molecular Descriptors; 4.2 Creating Feature Trees from Molecules; 4.3 Algorithms for Pairwise Comparison of Feature Trees; 4.3.1 Recursive Division: the Split-search Algorithm; 4.3.2 Subsequently Growing Matchings: the Match-search Algorithm; 4.3.3 Match-Search with Gaps: the Dynamic Match-search Algorithm 4.3.4 Building Multiple Feature Tree Models |
| Record Nr. | UNINA-9910144273403321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Pharmacophores and pharmacophore searches [[electronic resource] /] / edited by Thierry Langer and Rm̌y D. Hoffmann
| Pharmacophores and pharmacophore searches [[electronic resource] /] / edited by Thierry Langer and Rm̌y D. Hoffmann |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (397 p.) |
| Disciplina | 615.1901 |
| Altri autori (Persone) |
HoffmannRm̌y D
LangerThierry |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Research - Methodology
Drug development |
| ISBN |
1-280-72275-4
9786610722754 3-527-60916-4 3-527-60872-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Pharmacophores and Pharmacophore Searches; Contents; Preface; A Personal Foreword; List of Contributors; Part I Introduction; 1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist; 1.1 Definitions; 1.1.1 Functional Groups Considered as Pharmacophores: the Privileged Structure Concept; 1.2 Historical Perspective; 1.2.1 Early Considerations About Structure-Activity Relationships; 1.2.2 Early Considerations About the Concept of Receptors; 1.2.3 Ehrlich's "Magic Bullet"; 1.2.4 Fischer's "Lock and Key"; 1.3 Pharmacophores: the Viewpoint of a Medicinal Chemist
1.3.1 Two-dimensional Pharmacophores1.3.1.1 Sulfonamides and PABA; 1.3.1.2 Estrogens; 1.3.2 An Early Three-dimensional Approach: the Three-point Contact Model; 1.3.2.1 Clonidine and Its Interaction with the α-Adrenergic Receptor; 1.3.3 Criteria for a Satisfactory Pharmacophore Model [32]; 1.3.4 Combination of Pharmacophores; 1.4 Conclusion; References; Part II Pharmacophore Approaches; 2 Pharmacophore Model Generation Software Tools; 2.1 Introduction; 2.2 Molecular Alignments; 2.2.1 Handling Flexibility; 2.2.2 Alignment Techniques; 2.2.3 Scoring and Optimization; 2.3 Pharmacophore Modeling 2.3.1 Compound Structures and Conformations2.3.2 Representation of Interactions in the Pharmacophore Models; 2.3.3 Conformational Expansion; 2.3.4 Comparison; 2.3.5 Pharmacophores, Validation and Usage; 2.4 Automated Pharmacophore Generation Methods; 2.4.1 Methods Using Pharmacophore Features and Geometric Constraints; 2.4.1.1 DISCO, GASP and GALAHAD; 2.4.1.2 Catalyst; 2.4.1.3 Phase; 2.4.1.4 Pharmacophores in MOE; 2.4.2 Field-based Methods; 2.4.2.1 CoMFA; 2.4.2.2 XED; 2.4.3 Pharmacophore Fingerprints; 2.4.3.1 ChemX/ChemDiverse, PharmPrint, OSPPREYS, 3D Keys, Tuplets; 2.5 Other Methods 2.5.1 SCAMPI2.5.2 THINK; 2.5.3 Feature Trees; 2.5.4 ILP; 2.6 Conclusions; References; 3 Alignment-free Pharmacophore Patterns - A Correlation-vector Approach; 3.1 Introduction; 3.2 The Correlation-vector Approach; 3.2.1 The Concept; 3.2.2 Comparison of Molecular Topology: CATS; 3.2.3 Comparison of Molecular Conformation: CATS3D; 3.2.4 Comparison of Molecular Surfaces: SURFCATS; 3.3 Applications; 3.3.1 Retrospective Screening Studies; 3.3.2 Scaffold-hopping Potential; 3.3.3 Prospective Virtual Screening; 3.4 New Methods Influenced by the Correlation-vector Approach 3.4.1 "Fuzzy" Pharmacophores: SQUID3.4.2 Feature Point Pharmacophores: FEPOPS; 3.5 Conclusions; Acknowledgments; Abbreviations; References; 4 Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis; 4.1 Introduction: from Linear to Non-linear Molecular Descriptors; 4.2 Creating Feature Trees from Molecules; 4.3 Algorithms for Pairwise Comparison of Feature Trees; 4.3.1 Recursive Division: the Split-search Algorithm; 4.3.2 Subsequently Growing Matchings: the Match-search Algorithm; 4.3.3 Match-Search with Gaps: the Dynamic Match-search Algorithm 4.3.4 Building Multiple Feature Tree Models |
| Record Nr. | UNINA-9910830081003321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
