Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Protein-ligand interactions from molecular recognition to drug design [[electronic resource] /] / edited by H.-J. Böhm and G. Schneider
| Protein-ligand interactions from molecular recognition to drug design [[electronic resource] /] / edited by H.-J. Böhm and G. Schneider |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Weinheim, : Cambridge, : Wiley-VCH, 2003 |
| Descrizione fisica | 1 online resource (264 p.) |
| Disciplina |
572.33
615.19 615/.19 |
| Altri autori (Persone) |
BöhmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and Principles in Medicinal Chemistry |
| Soggetto topico |
Ligand binding (Biochemistry)
Biochemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-52057-4
9786610520572 3-527-60551-7 3-527-60181-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Protein-Ligand Interactions From Molecular Recognition to Drug Design; Contents; Preface; A Personal Foreword; List of Contributors; List of Abbreviations; Prologue; 1 Prediction of Non-bonded Interactions in Drug Design; 1.1 Introduction; 1.2 Major Contributions to Protein-Ligand Interactions; 1.3 Description of Scoring Functions for Receptor-Ligand Interactions; 1.3.1 Force Field-based Methods; 1.3.2 Empirical Scoring Functions; 1.3.3 Knowledge-based Methods; 1.4 Some Limitations of Current Scoring Functions; 1.4.1 Influence of the Training Data; 1.4.2 Molecular Size
1.4.3 Water Structure and Protonation State1.5 Application of Scoring Functions in Virtual Screening and De Novo Design; 1.5.1 Successful Identification of Novel Leads Through Virtual Screening; 1.5.2 De novo Ligand Design with LUDI; 1.6 Outlook; 1.7 Acknowledgments; 1.8 References; 2 Introduction to Molecular Recognition Models; 2.1 Introduction and Scope; 2.2 Additivity of Pairwise Interactions - The Chelate Effect; 2.3 Geometric Fitting: The Hole-size Concept; 2.4 Di- and Polytopic Interactions: Change of Binding Mechanism with Different Fit; 2.5 Deviations from the Lock-and-Key Principle 2.5.1 Strain in Host-Guest Complexes2.5.2 Solvent Effects; 2.5.3 Enthalpy/Entropy Variations; 2.5.4 Loose Fit in Hydrophobically Driven Complex Formation; 2.6 Conformational Pre-organization: Flexible vs. Rigid Hosts; 2.7 Selectivity and Stability in Supramolecular Complexes; 2.8 Induced Fit, Cooperativity, and Allosteric Effects; 2.9 Quantification of Non-covalent Forces; 2.9.1 Ion Pairs and Electrostatic Donor-Acceptor Interactions; 2.9.2 Hydrogen Bonds; 2.9.3 Weak Hydrogen Bonds: The Use of Intramolecular ""Balances"; 2.9.4 Polarization Effects; 2.9.5 Dispersive Interactions 2.10 Conclusions2.11 References; 3 Experimental Approaches to Determine the Thermodynamics of Protein-Ligand Interactions; 3.1 Introduction; 3.2 Basic Thermodynamics of Protein-Ligand Interactions; 3.3 Measurement of Thermodynamic Parameters; 3.3.1 Calorimetric Determination of Thermodynamic Parameters; 3.3.2 van't Hoff Determination of Thermodynamic Parameters; 3.3.2.1 Relationship to Equilibrium Constant; 3.3.2.2 Obtaining the Equilibrium Constant; 3.4 Applications; 3.4.1 Calorimetric Determination of Thermodynamic Parameters; 3.4.2 van't Hoff Determination of Thermodynamic Parameters 3.5 Caveats3.6 Summary; 3.7 References; 4 The Biophore Concept; 4.1 Introduction; 4.2 Methodology for Pharmacophore Detection and Searching; 4.2.1 Definition of Pharmacophoric Groups; 4.2.2 Ligand-based Methods for Pharmacophore Perception; 4.2.3 Protein Structure-based Pharmacophore Perception; 4.2.4 Methods for Pharmacophore Searching; 4.3 Pharmacophore Fingerprints; 4.4 Applications of the Biophore Concept; 4.4.1 Lead Generation; 4.4.2 Multi-pharmacophore Descriptors in Diversity Analysis and Library Design; 4.4.3 Structure-based Design; 4.5 The Biophore Concept in ADME Prediction 4.6 Summary |
| Record Nr. | UNINA-9910146240603321 |
| Weinheim, : Cambridge, : Wiley-VCH, 2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Protein-ligand interactions from molecular recognition to drug design [[electronic resource] /] / edited by H.-J. Böhm and G. Schneider
| Protein-ligand interactions from molecular recognition to drug design [[electronic resource] /] / edited by H.-J. Böhm and G. Schneider |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Weinheim, : Cambridge, : Wiley-VCH, 2003 |
| Descrizione fisica | 1 online resource (264 p.) |
| Disciplina |
572.33
615.19 615/.19 |
| Altri autori (Persone) |
BöhmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and Principles in Medicinal Chemistry |
| Soggetto topico |
Ligand binding (Biochemistry)
Biochemistry |
| ISBN |
1-280-52057-4
9786610520572 3-527-60551-7 3-527-60181-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Protein-Ligand Interactions From Molecular Recognition to Drug Design; Contents; Preface; A Personal Foreword; List of Contributors; List of Abbreviations; Prologue; 1 Prediction of Non-bonded Interactions in Drug Design; 1.1 Introduction; 1.2 Major Contributions to Protein-Ligand Interactions; 1.3 Description of Scoring Functions for Receptor-Ligand Interactions; 1.3.1 Force Field-based Methods; 1.3.2 Empirical Scoring Functions; 1.3.3 Knowledge-based Methods; 1.4 Some Limitations of Current Scoring Functions; 1.4.1 Influence of the Training Data; 1.4.2 Molecular Size
1.4.3 Water Structure and Protonation State1.5 Application of Scoring Functions in Virtual Screening and De Novo Design; 1.5.1 Successful Identification of Novel Leads Through Virtual Screening; 1.5.2 De novo Ligand Design with LUDI; 1.6 Outlook; 1.7 Acknowledgments; 1.8 References; 2 Introduction to Molecular Recognition Models; 2.1 Introduction and Scope; 2.2 Additivity of Pairwise Interactions - The Chelate Effect; 2.3 Geometric Fitting: The Hole-size Concept; 2.4 Di- and Polytopic Interactions: Change of Binding Mechanism with Different Fit; 2.5 Deviations from the Lock-and-Key Principle 2.5.1 Strain in Host-Guest Complexes2.5.2 Solvent Effects; 2.5.3 Enthalpy/Entropy Variations; 2.5.4 Loose Fit in Hydrophobically Driven Complex Formation; 2.6 Conformational Pre-organization: Flexible vs. Rigid Hosts; 2.7 Selectivity and Stability in Supramolecular Complexes; 2.8 Induced Fit, Cooperativity, and Allosteric Effects; 2.9 Quantification of Non-covalent Forces; 2.9.1 Ion Pairs and Electrostatic Donor-Acceptor Interactions; 2.9.2 Hydrogen Bonds; 2.9.3 Weak Hydrogen Bonds: The Use of Intramolecular ""Balances"; 2.9.4 Polarization Effects; 2.9.5 Dispersive Interactions 2.10 Conclusions2.11 References; 3 Experimental Approaches to Determine the Thermodynamics of Protein-Ligand Interactions; 3.1 Introduction; 3.2 Basic Thermodynamics of Protein-Ligand Interactions; 3.3 Measurement of Thermodynamic Parameters; 3.3.1 Calorimetric Determination of Thermodynamic Parameters; 3.3.2 van't Hoff Determination of Thermodynamic Parameters; 3.3.2.1 Relationship to Equilibrium Constant; 3.3.2.2 Obtaining the Equilibrium Constant; 3.4 Applications; 3.4.1 Calorimetric Determination of Thermodynamic Parameters; 3.4.2 van't Hoff Determination of Thermodynamic Parameters 3.5 Caveats3.6 Summary; 3.7 References; 4 The Biophore Concept; 4.1 Introduction; 4.2 Methodology for Pharmacophore Detection and Searching; 4.2.1 Definition of Pharmacophoric Groups; 4.2.2 Ligand-based Methods for Pharmacophore Perception; 4.2.3 Protein Structure-based Pharmacophore Perception; 4.2.4 Methods for Pharmacophore Searching; 4.3 Pharmacophore Fingerprints; 4.4 Applications of the Biophore Concept; 4.4.1 Lead Generation; 4.4.2 Multi-pharmacophore Descriptors in Diversity Analysis and Library Design; 4.4.3 Structure-based Design; 4.5 The Biophore Concept in ADME Prediction 4.6 Summary |
| Record Nr. | UNINA-9910829879503321 |
| Weinheim, : Cambridge, : Wiley-VCH, 2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Protein-ligand interactions from molecular recognition to drug design / / edited by H.-J. Bohm and G. Schneider
| Protein-ligand interactions from molecular recognition to drug design / / edited by H.-J. Bohm and G. Schneider |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Weinheim, : Cambridge, : Wiley-VCH, 2003 |
| Descrizione fisica | 1 online resource (264 p.) |
| Disciplina |
572.33
615.19 615/.19 |
| Altri autori (Persone) |
BohmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and Principles in Medicinal Chemistry |
| Soggetto topico |
Ligand binding (Biochemistry)
Biochemistry |
| ISBN |
1-280-52057-4
9786610520572 3-527-60551-7 3-527-60181-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Protein-Ligand Interactions From Molecular Recognition to Drug Design; Contents; Preface; A Personal Foreword; List of Contributors; List of Abbreviations; Prologue; 1 Prediction of Non-bonded Interactions in Drug Design; 1.1 Introduction; 1.2 Major Contributions to Protein-Ligand Interactions; 1.3 Description of Scoring Functions for Receptor-Ligand Interactions; 1.3.1 Force Field-based Methods; 1.3.2 Empirical Scoring Functions; 1.3.3 Knowledge-based Methods; 1.4 Some Limitations of Current Scoring Functions; 1.4.1 Influence of the Training Data; 1.4.2 Molecular Size
1.4.3 Water Structure and Protonation State1.5 Application of Scoring Functions in Virtual Screening and De Novo Design; 1.5.1 Successful Identification of Novel Leads Through Virtual Screening; 1.5.2 De novo Ligand Design with LUDI; 1.6 Outlook; 1.7 Acknowledgments; 1.8 References; 2 Introduction to Molecular Recognition Models; 2.1 Introduction and Scope; 2.2 Additivity of Pairwise Interactions - The Chelate Effect; 2.3 Geometric Fitting: The Hole-size Concept; 2.4 Di- and Polytopic Interactions: Change of Binding Mechanism with Different Fit; 2.5 Deviations from the Lock-and-Key Principle 2.5.1 Strain in Host-Guest Complexes2.5.2 Solvent Effects; 2.5.3 Enthalpy/Entropy Variations; 2.5.4 Loose Fit in Hydrophobically Driven Complex Formation; 2.6 Conformational Pre-organization: Flexible vs. Rigid Hosts; 2.7 Selectivity and Stability in Supramolecular Complexes; 2.8 Induced Fit, Cooperativity, and Allosteric Effects; 2.9 Quantification of Non-covalent Forces; 2.9.1 Ion Pairs and Electrostatic Donor-Acceptor Interactions; 2.9.2 Hydrogen Bonds; 2.9.3 Weak Hydrogen Bonds: The Use of Intramolecular ""Balances"; 2.9.4 Polarization Effects; 2.9.5 Dispersive Interactions 2.10 Conclusions2.11 References; 3 Experimental Approaches to Determine the Thermodynamics of Protein-Ligand Interactions; 3.1 Introduction; 3.2 Basic Thermodynamics of Protein-Ligand Interactions; 3.3 Measurement of Thermodynamic Parameters; 3.3.1 Calorimetric Determination of Thermodynamic Parameters; 3.3.2 van't Hoff Determination of Thermodynamic Parameters; 3.3.2.1 Relationship to Equilibrium Constant; 3.3.2.2 Obtaining the Equilibrium Constant; 3.4 Applications; 3.4.1 Calorimetric Determination of Thermodynamic Parameters; 3.4.2 van't Hoff Determination of Thermodynamic Parameters 3.5 Caveats3.6 Summary; 3.7 References; 4 The Biophore Concept; 4.1 Introduction; 4.2 Methodology for Pharmacophore Detection and Searching; 4.2.1 Definition of Pharmacophoric Groups; 4.2.2 Ligand-based Methods for Pharmacophore Perception; 4.2.3 Protein Structure-based Pharmacophore Perception; 4.2.4 Methods for Pharmacophore Searching; 4.3 Pharmacophore Fingerprints; 4.4 Applications of the Biophore Concept; 4.4.1 Lead Generation; 4.4.2 Multi-pharmacophore Descriptors in Diversity Analysis and Library Design; 4.4.3 Structure-based Design; 4.5 The Biophore Concept in ADME Prediction 4.6 Summary |
| Record Nr. | UNINA-9910876698703321 |
| Weinheim, : Cambridge, : Wiley-VCH, 2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual screening for bioactive molecules [[electronic resource] /] / edited by Hans-Joachim Böhm and Gisbert Schneider
| Virtual screening for bioactive molecules [[electronic resource] /] / edited by Hans-Joachim Böhm and Gisbert Schneider |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2000 |
| Descrizione fisica | 1 online resource (327 p.) |
| Disciplina |
615
615.19 615.1900285 615/.19 |
| Altri autori (Persone) |
BöhmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Design - Computer simulation
Drugs - Testing - Computer simulation |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-01035-2
9786612010354 3-527-61308-0 3-527-61309-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Virtual Screening for Bioactive Molecules; Preface; A Personal Foreword; Contents; List of Contributors; Prologue; 1 High-Throughput Screening and Virtual Screening: Entry Points to Drug Discovery; 1.1 Introduction; 1.2 Miniaturization and Detection Strategies; 1.2.1 Screening Plate Format and Fluidics; 1.2.2 Detection Strategies; 1.2.3 Cell-Based Reporter Gene Assays; 1.2.4 Fluorescence Correlation Spectroscopy .; 1.2.5 Microchip Fabrication; 1.2.6 Remarks and Summary; 1.3 Compound Libraries; 1.4 Multi-Dimensional Optimization: Qualifying HTS Lead Candidates; 1.5 Conclusions; References
2 Library Filtering Systems and Prediction of Drug-Like Properties2.1 Introduction; 2.2 Simple Counting Methods to Predict Drug-Likeness; 2.3 Functional Group Filters; 2.4 "Chemistry Space" Methods; 2.5 Examination of Building Blocks in Known Drugs; 2.6 Other Methods; 2.7 Conclusions and Future Directions; References; 3 Prediction of Physicochemical Properties; 3.1 Introduction; 3.2 Prediction of Lipophilicity; 3.2.1 Fragment-Based Methods; 3.2.2 Methods Based on Molecular Properties; 3.2.3 Predictive Ability of Existing Techniques; 3.2.4 Other Solvent Systems; 3.2.5 Effect of Ionization 3.3 Prediction of Solubility3.3.1 Fragmental Approaches; 3.3.2 Property-Based Methods; 3.3.3 Conclusions; 3.4 Prediction of pKa; 3.4.1 Fragment-Based Methods; 3.4.2 Methods Based on Molecular Properties; 3.4.3 Conclusions; 3.5 Prediction of Protein Binding; 3.6 Conclusions; References; 4 Descriptor-Based Similarity Measures for Screening Chemical Databases; 4.1 Introduction; 4.2 Fragment-Based Similarity Searching; 4.3 Association and Distance Coefficients for Similarity Searching; 4.4 Structural Representations for Similarity Searching; 4.4.1 Descriptor Selection; 4.4.2 Descriptor Encoding 4.5 ConclusionsReferences; 5 Modelling Structure-Activity Relationships; 5.1 Introduction; 5.2 Hansch Analysis; 5.3 3-D QSAR; 5.4 Alignment-Free 3-D Descriptors; 5.5 Topological Descriptors; 5.6 Pharmacophores and Pharmacophoric Keys; 5.7 Conclusions; 5.8 Appendix - Statistical Techniques in QSAR and Pattern Recognition; 5.8.1 Data Reduction and Display; 5.8.1.1 Principal Component Analysis; 5.8.1.2 Non-Linear Mapping; 5.8.1.3 Neural Networks; 5.8.2 Regression Techniques; 5.8.2.1 Multiple Linear Regression; 5.8.2.2 Principal Component Regression and Partial Least Squares 5.8.3 Classification Techniques5.8.3.1 Linear Discriminant Analysis; 5.8.3.2 Soft Independent Modelling of Class Analogy; 5.8.3.3 Recursive Partitioning; References; 6 Database Profiling by Neural Networks; 6.1 "Drug-Likeness": A General Compound Property?; 6.2 Methods and Programs; 6.2.1 Databases; 6.2.2 Descriptors; 6.2.3 Classification Tools; 6.2.4 Complete Algorithm; 6.3 Applications; 6.3.1 Drug-Likeness and a Recipe for a Computational Filter; 6.3.2 Crop Protection Compounds; 6.3.3 Virtual High-Throughput Screens; 6.3.4 Optimization of Combinatorial Libraries; 6.4 Conclusions; References 7 Pharmacophore Pattern Application in Virtual Screening. Library Design and QSAR |
| Record Nr. | UNINA-9910144110503321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual screening for bioactive molecules [[electronic resource] /] / edited by Hans-Joachim Böhm and Gisbert Schneider
| Virtual screening for bioactive molecules [[electronic resource] /] / edited by Hans-Joachim Böhm and Gisbert Schneider |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2000 |
| Descrizione fisica | 1 online resource (327 p.) |
| Disciplina |
615
615.19 615.1900285 615/.19 |
| Altri autori (Persone) |
BöhmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Design - Computer simulation
Drugs - Testing - Computer simulation |
| ISBN |
1-282-01035-2
9786612010354 3-527-61308-0 3-527-61309-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Virtual Screening for Bioactive Molecules; Preface; A Personal Foreword; Contents; List of Contributors; Prologue; 1 High-Throughput Screening and Virtual Screening: Entry Points to Drug Discovery; 1.1 Introduction; 1.2 Miniaturization and Detection Strategies; 1.2.1 Screening Plate Format and Fluidics; 1.2.2 Detection Strategies; 1.2.3 Cell-Based Reporter Gene Assays; 1.2.4 Fluorescence Correlation Spectroscopy .; 1.2.5 Microchip Fabrication; 1.2.6 Remarks and Summary; 1.3 Compound Libraries; 1.4 Multi-Dimensional Optimization: Qualifying HTS Lead Candidates; 1.5 Conclusions; References
2 Library Filtering Systems and Prediction of Drug-Like Properties2.1 Introduction; 2.2 Simple Counting Methods to Predict Drug-Likeness; 2.3 Functional Group Filters; 2.4 "Chemistry Space" Methods; 2.5 Examination of Building Blocks in Known Drugs; 2.6 Other Methods; 2.7 Conclusions and Future Directions; References; 3 Prediction of Physicochemical Properties; 3.1 Introduction; 3.2 Prediction of Lipophilicity; 3.2.1 Fragment-Based Methods; 3.2.2 Methods Based on Molecular Properties; 3.2.3 Predictive Ability of Existing Techniques; 3.2.4 Other Solvent Systems; 3.2.5 Effect of Ionization 3.3 Prediction of Solubility3.3.1 Fragmental Approaches; 3.3.2 Property-Based Methods; 3.3.3 Conclusions; 3.4 Prediction of pKa; 3.4.1 Fragment-Based Methods; 3.4.2 Methods Based on Molecular Properties; 3.4.3 Conclusions; 3.5 Prediction of Protein Binding; 3.6 Conclusions; References; 4 Descriptor-Based Similarity Measures for Screening Chemical Databases; 4.1 Introduction; 4.2 Fragment-Based Similarity Searching; 4.3 Association and Distance Coefficients for Similarity Searching; 4.4 Structural Representations for Similarity Searching; 4.4.1 Descriptor Selection; 4.4.2 Descriptor Encoding 4.5 ConclusionsReferences; 5 Modelling Structure-Activity Relationships; 5.1 Introduction; 5.2 Hansch Analysis; 5.3 3-D QSAR; 5.4 Alignment-Free 3-D Descriptors; 5.5 Topological Descriptors; 5.6 Pharmacophores and Pharmacophoric Keys; 5.7 Conclusions; 5.8 Appendix - Statistical Techniques in QSAR and Pattern Recognition; 5.8.1 Data Reduction and Display; 5.8.1.1 Principal Component Analysis; 5.8.1.2 Non-Linear Mapping; 5.8.1.3 Neural Networks; 5.8.2 Regression Techniques; 5.8.2.1 Multiple Linear Regression; 5.8.2.2 Principal Component Regression and Partial Least Squares 5.8.3 Classification Techniques5.8.3.1 Linear Discriminant Analysis; 5.8.3.2 Soft Independent Modelling of Class Analogy; 5.8.3.3 Recursive Partitioning; References; 6 Database Profiling by Neural Networks; 6.1 "Drug-Likeness": A General Compound Property?; 6.2 Methods and Programs; 6.2.1 Databases; 6.2.2 Descriptors; 6.2.3 Classification Tools; 6.2.4 Complete Algorithm; 6.3 Applications; 6.3.1 Drug-Likeness and a Recipe for a Computational Filter; 6.3.2 Crop Protection Compounds; 6.3.3 Virtual High-Throughput Screens; 6.3.4 Optimization of Combinatorial Libraries; 6.4 Conclusions; References 7 Pharmacophore Pattern Application in Virtual Screening. Library Design and QSAR |
| Record Nr. | UNINA-9910830716403321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual screening for bioactive molecules / / edited by Hans-Joachim Bohm and Gisbert Schneider
| Virtual screening for bioactive molecules / / edited by Hans-Joachim Bohm and Gisbert Schneider |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2000 |
| Descrizione fisica | 1 online resource (327 p.) |
| Disciplina | 615/.19 |
| Altri autori (Persone) |
BohmHans-Joachim
SchneiderGisbert <1965-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Design - Computer simulation
Drugs - Testing - Computer simulation |
| ISBN |
1-282-01035-2
9786612010354 3-527-61308-0 3-527-61309-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Virtual Screening for Bioactive Molecules; Preface; A Personal Foreword; Contents; List of Contributors; Prologue; 1 High-Throughput Screening and Virtual Screening: Entry Points to Drug Discovery; 1.1 Introduction; 1.2 Miniaturization and Detection Strategies; 1.2.1 Screening Plate Format and Fluidics; 1.2.2 Detection Strategies; 1.2.3 Cell-Based Reporter Gene Assays; 1.2.4 Fluorescence Correlation Spectroscopy .; 1.2.5 Microchip Fabrication; 1.2.6 Remarks and Summary; 1.3 Compound Libraries; 1.4 Multi-Dimensional Optimization: Qualifying HTS Lead Candidates; 1.5 Conclusions; References
2 Library Filtering Systems and Prediction of Drug-Like Properties2.1 Introduction; 2.2 Simple Counting Methods to Predict Drug-Likeness; 2.3 Functional Group Filters; 2.4 "Chemistry Space" Methods; 2.5 Examination of Building Blocks in Known Drugs; 2.6 Other Methods; 2.7 Conclusions and Future Directions; References; 3 Prediction of Physicochemical Properties; 3.1 Introduction; 3.2 Prediction of Lipophilicity; 3.2.1 Fragment-Based Methods; 3.2.2 Methods Based on Molecular Properties; 3.2.3 Predictive Ability of Existing Techniques; 3.2.4 Other Solvent Systems; 3.2.5 Effect of Ionization 3.3 Prediction of Solubility3.3.1 Fragmental Approaches; 3.3.2 Property-Based Methods; 3.3.3 Conclusions; 3.4 Prediction of pKa; 3.4.1 Fragment-Based Methods; 3.4.2 Methods Based on Molecular Properties; 3.4.3 Conclusions; 3.5 Prediction of Protein Binding; 3.6 Conclusions; References; 4 Descriptor-Based Similarity Measures for Screening Chemical Databases; 4.1 Introduction; 4.2 Fragment-Based Similarity Searching; 4.3 Association and Distance Coefficients for Similarity Searching; 4.4 Structural Representations for Similarity Searching; 4.4.1 Descriptor Selection; 4.4.2 Descriptor Encoding 4.5 ConclusionsReferences; 5 Modelling Structure-Activity Relationships; 5.1 Introduction; 5.2 Hansch Analysis; 5.3 3-D QSAR; 5.4 Alignment-Free 3-D Descriptors; 5.5 Topological Descriptors; 5.6 Pharmacophores and Pharmacophoric Keys; 5.7 Conclusions; 5.8 Appendix - Statistical Techniques in QSAR and Pattern Recognition; 5.8.1 Data Reduction and Display; 5.8.1.1 Principal Component Analysis; 5.8.1.2 Non-Linear Mapping; 5.8.1.3 Neural Networks; 5.8.2 Regression Techniques; 5.8.2.1 Multiple Linear Regression; 5.8.2.2 Principal Component Regression and Partial Least Squares 5.8.3 Classification Techniques5.8.3.1 Linear Discriminant Analysis; 5.8.3.2 Soft Independent Modelling of Class Analogy; 5.8.3.3 Recursive Partitioning; References; 6 Database Profiling by Neural Networks; 6.1 "Drug-Likeness": A General Compound Property?; 6.2 Methods and Programs; 6.2.1 Databases; 6.2.2 Descriptors; 6.2.3 Classification Tools; 6.2.4 Complete Algorithm; 6.3 Applications; 6.3.1 Drug-Likeness and a Recipe for a Computational Filter; 6.3.2 Crop Protection Compounds; 6.3.3 Virtual High-Throughput Screens; 6.3.4 Optimization of Combinatorial Libraries; 6.4 Conclusions; References 7 Pharmacophore Pattern Application in Virtual Screening. Library Design and QSAR |
| Record Nr. | UNINA-9910877541403321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||