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Bioisosteres in medicinal chemistry [[electronic resource] /] / edited by Nathan Brown
| Bioisosteres in medicinal chemistry [[electronic resource] /] / edited by Nathan Brown |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH, 2012 |
| Descrizione fisica | 1 online resource (258 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) | BrownNathan |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico | Pharmaceutical chemistry |
| ISBN |
3-527-65432-1
1-280-77853-9 9786613688927 3-527-65430-5 3-527-65433-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Principles -- pt. 2. Data -- pt. 3. Methods -- pt. 4. Applications. |
| Record Nr. | UNINA-9910141450203321 |
| Weinheim, Germany, : Wiley-VCH, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bioisosteres in medicinal chemistry [[electronic resource] /] / edited by Nathan Brown
| Bioisosteres in medicinal chemistry [[electronic resource] /] / edited by Nathan Brown |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH, 2012 |
| Descrizione fisica | 1 online resource (258 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) | BrownNathan |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico | Pharmaceutical chemistry |
| ISBN |
3-527-65432-1
1-280-77853-9 9786613688927 3-527-65430-5 3-527-65433-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Principles -- pt. 2. Data -- pt. 3. Methods -- pt. 4. Applications. |
| Record Nr. | UNINA-9910816930203321 |
| Weinheim, Germany, : Wiley-VCH, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Scaffold hopping in medicinal chemistry / / edited by Nathan Brown
| Scaffold hopping in medicinal chemistry / / edited by Nathan Brown |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , [2014] |
| Descrizione fisica | 1 online resource (326 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) | BrownNathan |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Pharmaceutical chemistry
Drug interactions |
| ISBN |
3-527-66516-1
3-527-66514-5 3-527-66517-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Scaffold Hopping in Medicinal Chemistry; Contents; List of Contributors; Preface; A Personal Foreword; Part One: Scaffolds: Identification, Representation Diversity, and Navigation; 1 Identifying and Representing Scaffolds; 1.1 Introduction; 1.2 History of Scaffold Representations; 1.3 Functional versus Structural Molecular Scaffolds; 1.4 Objective and Invariant Scaffold Representations; 1.4.1 Molecular Frameworks; 1.4.2 Scaffold Tree; 1.5 Maximum Common Substructures; 1.6 Privileged Scaffolds; 1.7 Conclusions; References; 2 Markush Structures and Chemical Patents; 2.1 Introduction
2.2 Encoding Markush Structures2.2.1 The r_group Record; 2.2.1.1 Exact R Groups; 2.2.1.2 Inexact R Groups; 2.2.1.3 Fused R Groups; 2.2.2 The Menguin Program; 2.2.3 Correspondence between the MIL File and the Markush Structure; 2.3 The Search Algorithm; 2.3.1 Matching R Groups; 2.3.1.1 Exact R Groups; 2.3.1.2 Inexact R Groups; 2.3.1.3 Fused R Groups; 2.3.1.4 Hydrogen Atoms; 2.3.1.5 Managing Multiple Fragment/R Group Matches; 2.4 Using Periscope for Scaffold Hopping; 2.4.1 Substructure Searching; 2.4.2 Free-Wilson Analysis; 2.4.3 Fast Followers; 2.5 Conclusions; References 3 Scaffold Diversity in Medicinal Chemistry Space3.1 Introduction; 3.1.1 Scaffold Representation; 3.1.2 What Do We Mean by Scaffold Diversity?; 3.2 Scaffold Composition of Medicinal Chemistry Space; 3.2.1 Natural Products as a Source of Novel Medicinal Chemistry Scaffolds; 3.2.2 Enumerating Potential Medicinal Chemistry Scaffolds; 3.2.3 Using Scaffold Composition to Interpret Bioactivity Data; 3.3 Metrics for Quantifying the Scaffold Diversity of Medicinal Chemistry Space; 3.4 Visualizing the Scaffold Diversity of Medicinal Chemistry Space; 3.5 Conclusions; References 4 Scaffold Mining of Publicly Available Compound Data4.1 Introduction; 4.2 Scaffold Definition; 4.3 Selectivity of Scaffolds; 4.3.1 Privileged Substructures; 4.3.2 Target Community-Selective Scaffolds; 4.3.3 Target-Selective Scaffolds; 4.4 Target Promiscuity of Scaffolds; 4.4.1 Promiscuous BM Scaffolds and CSKs; 4.4.2 Scaffold-Target Family Profiles; 4.4.3 Promiscuous Scaffolds in Drugs; 4.5 Activity Cliff-Forming Scaffolds; 4.5.1 Activity Cliff Concept; 4.5.2 Multitarget Cliff-Forming Scaffolds; 4.6 Scaffolds with Defined Activity Progression; 4.6.1 Activity Profile Sequences 4.6.2 Conserved Scaffolds4.7 Scaffold Diversity of Pharmaceutical Targets; 4.7.1 Scaffold Hopping Potential; 4.7.2 Structural Relationships between Scaffolds; 4.7.3 Scaffold Hopping in Virtual Screening; 4.8 Conclusions; References; 5 Exploring Virtual Scaffold Spaces; 5.1 Introduction; 5.1.1 Virtual Chemistry; 5.1.2 Chemical Space; 5.1.3 Scaffold Definition; 5.2 The Comprehensive Enumeration of Parts of Chemical Space; 5.2.1 Fragments; 5.2.2 Ring Systems; 5.2.3 Reagents; 5.3 The Iterative Generation of Virtual Compounds; 5.3.1 Transformations; 5.3.2 Manual Selection of Chemical Modifications 5.3.3 Analog Generators |
| Record Nr. | UNINA-9910139039103321 |
| Weinheim, Germany : , : Wiley-VCH, , [2014] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Scaffold hopping in medicinal chemistry / / edited by Nathan Brown
| Scaffold hopping in medicinal chemistry / / edited by Nathan Brown |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , [2014] |
| Descrizione fisica | 1 online resource (326 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) | BrownNathan |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Pharmaceutical chemistry
Drug interactions |
| ISBN |
3-527-66516-1
3-527-66514-5 3-527-66517-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Scaffold Hopping in Medicinal Chemistry; Contents; List of Contributors; Preface; A Personal Foreword; Part One: Scaffolds: Identification, Representation Diversity, and Navigation; 1 Identifying and Representing Scaffolds; 1.1 Introduction; 1.2 History of Scaffold Representations; 1.3 Functional versus Structural Molecular Scaffolds; 1.4 Objective and Invariant Scaffold Representations; 1.4.1 Molecular Frameworks; 1.4.2 Scaffold Tree; 1.5 Maximum Common Substructures; 1.6 Privileged Scaffolds; 1.7 Conclusions; References; 2 Markush Structures and Chemical Patents; 2.1 Introduction
2.2 Encoding Markush Structures2.2.1 The r_group Record; 2.2.1.1 Exact R Groups; 2.2.1.2 Inexact R Groups; 2.2.1.3 Fused R Groups; 2.2.2 The Menguin Program; 2.2.3 Correspondence between the MIL File and the Markush Structure; 2.3 The Search Algorithm; 2.3.1 Matching R Groups; 2.3.1.1 Exact R Groups; 2.3.1.2 Inexact R Groups; 2.3.1.3 Fused R Groups; 2.3.1.4 Hydrogen Atoms; 2.3.1.5 Managing Multiple Fragment/R Group Matches; 2.4 Using Periscope for Scaffold Hopping; 2.4.1 Substructure Searching; 2.4.2 Free-Wilson Analysis; 2.4.3 Fast Followers; 2.5 Conclusions; References 3 Scaffold Diversity in Medicinal Chemistry Space3.1 Introduction; 3.1.1 Scaffold Representation; 3.1.2 What Do We Mean by Scaffold Diversity?; 3.2 Scaffold Composition of Medicinal Chemistry Space; 3.2.1 Natural Products as a Source of Novel Medicinal Chemistry Scaffolds; 3.2.2 Enumerating Potential Medicinal Chemistry Scaffolds; 3.2.3 Using Scaffold Composition to Interpret Bioactivity Data; 3.3 Metrics for Quantifying the Scaffold Diversity of Medicinal Chemistry Space; 3.4 Visualizing the Scaffold Diversity of Medicinal Chemistry Space; 3.5 Conclusions; References 4 Scaffold Mining of Publicly Available Compound Data4.1 Introduction; 4.2 Scaffold Definition; 4.3 Selectivity of Scaffolds; 4.3.1 Privileged Substructures; 4.3.2 Target Community-Selective Scaffolds; 4.3.3 Target-Selective Scaffolds; 4.4 Target Promiscuity of Scaffolds; 4.4.1 Promiscuous BM Scaffolds and CSKs; 4.4.2 Scaffold-Target Family Profiles; 4.4.3 Promiscuous Scaffolds in Drugs; 4.5 Activity Cliff-Forming Scaffolds; 4.5.1 Activity Cliff Concept; 4.5.2 Multitarget Cliff-Forming Scaffolds; 4.6 Scaffolds with Defined Activity Progression; 4.6.1 Activity Profile Sequences 4.6.2 Conserved Scaffolds4.7 Scaffold Diversity of Pharmaceutical Targets; 4.7.1 Scaffold Hopping Potential; 4.7.2 Structural Relationships between Scaffolds; 4.7.3 Scaffold Hopping in Virtual Screening; 4.8 Conclusions; References; 5 Exploring Virtual Scaffold Spaces; 5.1 Introduction; 5.1.1 Virtual Chemistry; 5.1.2 Chemical Space; 5.1.3 Scaffold Definition; 5.2 The Comprehensive Enumeration of Parts of Chemical Space; 5.2.1 Fragments; 5.2.2 Ring Systems; 5.2.3 Reagents; 5.3 The Iterative Generation of Virtual Compounds; 5.3.1 Transformations; 5.3.2 Manual Selection of Chemical Modifications 5.3.3 Analog Generators |
| Record Nr. | UNINA-9910823151403321 |
| Weinheim, Germany : , : Wiley-VCH, , [2014] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||