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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 | ||
| ||
Evolutionary algorithms in molecular design / / edited by David E. Clark
| Evolutionary algorithms in molecular design / / 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-9910840593903321 |
| Weinheim ; ; New York, : Wiley-VCH, c2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||