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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 | ||
| ||
Advanced computer-assisted techniques in drug discovery / / edited by Han van de Waterbeemd
| Advanced computer-assisted techniques in drug discovery / / 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-9910840864003321 |
| Weinheim ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd
| Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim, Ger. ; ; New York, : VCH, c1995 |
| Descrizione fisica | 1 online resource (380 p.) |
| Disciplina |
547.13
615/.1901 |
| Altri autori (Persone) | WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
QSAR (Biochemistry)
Drugs - Design |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-75866-3
9786611758660 3-527-61545-8 3-527-61544-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chernornetric Methods in Molecular Design; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Quantitative Molecular Design; 1.2 Chemometrics; 1.3 The Hansch Approach; 1.4 Modern Chemometric Approaches in Molecular Design; 1.5 Software; 1.5.1 General Statistical Packages; 1.5.2 Specialized Software for SPC Studies; References; 2 Molecular Concepts; 2.1 Representations of Molecules; 2.1.1 Introduction; 2.1.2 Substituent Constants; 2.1.2.1 Electronic Substituent Constants; 2.1.2.2 The Hydrophobic Substituent Constant,p; 2.1.2.3 Partition Coefficient - Log P
2.1.2.4 Steric Substituent Constants2.1.3 Whole Molecule Representations; 2.1.3.1 Topological Descriptions; 2.1.3.2 Electronic Whole Molecule Descriptors; 2.1.3.3 Geometric Descriptors; References; 2.2 Atom-Level Descriptors for QSAR Analyzes; 2.2.1 Introduction; 2.2.2 An Atom-Level Description of Structure; 2.2.2.1 The Field; 2.2.2.2 The Intrinsic State of an Atom; 2.2.2.3 The Field Effect on Each Atom; 2.2.3 Strategies for Use of E-State Indices; 2.2.4 Examples of E-State QSAR; 2.2.4.1 MAO Inhibition with Hydrazides; 2.2.4.2 Adenosine A, Inhibitors 2.2.4.3 Anesthetic Concentration of Haloalkanes2.2.4.4 Odor Sensitivity of Pyrazines; 2.2.5 Conclusions; References; 3 Experimental Design in Synthesis Planning and Structure-Property Correlations; 3.1 Experimental Design; 3.1.1 The Importance of Experimental Design in Medicinal Chemistry; 3.1.2 Strategy in Experimental Design; 3.1.3 Selected Methods for Experimental Design; 3.1.3.1 Methods for the Direct Optimization of Lead Compounds; 3.1.3.2 Methods for the Systematic Investigation of Parameter Space; 3.1.3.3 Choice of Molecular Descriptors; 3.1.4 Summary and Conclusion; References 3.2 Applications of Statistical Experimental Design and PLS Modeling in QSAR3.2.1 Introduction; 3.2.2 A Strategy for QSAR Development in Drug Design; 3.2.2.1 Formulation of Classes of Similar Compounds (Step 1); 3.2.2.2 Structural Description and Definition of Design Variables (Step 2); 3.2.2.3 Selection of the Training Set of Compounds (Step 3); 3.2.2.4 Biological Testing (Step 4); 3.2.2.5 QSAR Development (Step 5; 3.2.2.6 Validation and Predictions for Non-Tested Compounds (Step; 3.2.3 Examples of Design and PLS Modeling; 3.2.3.1 Bradykinin Potentiating Pentapeptides 3.2.3.2 Dipeptides (Inhibiting the Angiotensin Converting Enzyme)3.2.3.3 Dipeptides (Bitter Tasting); 3.2.3.4 Mimetics; 3.2.3.5 Haloalkanes; 3.2.3.6 Dibenzofurans; 3.2.3.7 Monosubstituted Benzenes; 3.2.3.8 Corrosive Carboxylic Acids; 3.2.4 Discussion and Conclusions; Software Used; Acknowledgements; References; 3.3 Total Response Surface Optimization; 3.3.1 Background; 3.3.2 Representation of a Response Surface; 3.3.3 Structure Descriptors from Chemical Graph Theory; 3.3.4 Examples; 3.3.4.1 Neurotoxicity of Fluorophosphorous Compounds 3.3.4.2 Bioconcentration of Chlorinated Phenyls and Biphenyls |
| Record Nr. | UNINA-9910144132703321 |
| Weinheim, Ger. ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd
| Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim, Ger. ; ; New York, : VCH, c1995 |
| Descrizione fisica | 1 online resource (380 p.) |
| Disciplina |
547.13
615/.1901 |
| Altri autori (Persone) | WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
QSAR (Biochemistry)
Drugs - Design |
| ISBN |
1-281-75866-3
9786611758660 3-527-61545-8 3-527-61544-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chernornetric Methods in Molecular Design; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Quantitative Molecular Design; 1.2 Chemometrics; 1.3 The Hansch Approach; 1.4 Modern Chemometric Approaches in Molecular Design; 1.5 Software; 1.5.1 General Statistical Packages; 1.5.2 Specialized Software for SPC Studies; References; 2 Molecular Concepts; 2.1 Representations of Molecules; 2.1.1 Introduction; 2.1.2 Substituent Constants; 2.1.2.1 Electronic Substituent Constants; 2.1.2.2 The Hydrophobic Substituent Constant,p; 2.1.2.3 Partition Coefficient - Log P
2.1.2.4 Steric Substituent Constants2.1.3 Whole Molecule Representations; 2.1.3.1 Topological Descriptions; 2.1.3.2 Electronic Whole Molecule Descriptors; 2.1.3.3 Geometric Descriptors; References; 2.2 Atom-Level Descriptors for QSAR Analyzes; 2.2.1 Introduction; 2.2.2 An Atom-Level Description of Structure; 2.2.2.1 The Field; 2.2.2.2 The Intrinsic State of an Atom; 2.2.2.3 The Field Effect on Each Atom; 2.2.3 Strategies for Use of E-State Indices; 2.2.4 Examples of E-State QSAR; 2.2.4.1 MAO Inhibition with Hydrazides; 2.2.4.2 Adenosine A, Inhibitors 2.2.4.3 Anesthetic Concentration of Haloalkanes2.2.4.4 Odor Sensitivity of Pyrazines; 2.2.5 Conclusions; References; 3 Experimental Design in Synthesis Planning and Structure-Property Correlations; 3.1 Experimental Design; 3.1.1 The Importance of Experimental Design in Medicinal Chemistry; 3.1.2 Strategy in Experimental Design; 3.1.3 Selected Methods for Experimental Design; 3.1.3.1 Methods for the Direct Optimization of Lead Compounds; 3.1.3.2 Methods for the Systematic Investigation of Parameter Space; 3.1.3.3 Choice of Molecular Descriptors; 3.1.4 Summary and Conclusion; References 3.2 Applications of Statistical Experimental Design and PLS Modeling in QSAR3.2.1 Introduction; 3.2.2 A Strategy for QSAR Development in Drug Design; 3.2.2.1 Formulation of Classes of Similar Compounds (Step 1); 3.2.2.2 Structural Description and Definition of Design Variables (Step 2); 3.2.2.3 Selection of the Training Set of Compounds (Step 3); 3.2.2.4 Biological Testing (Step 4); 3.2.2.5 QSAR Development (Step 5; 3.2.2.6 Validation and Predictions for Non-Tested Compounds (Step; 3.2.3 Examples of Design and PLS Modeling; 3.2.3.1 Bradykinin Potentiating Pentapeptides 3.2.3.2 Dipeptides (Inhibiting the Angiotensin Converting Enzyme)3.2.3.3 Dipeptides (Bitter Tasting); 3.2.3.4 Mimetics; 3.2.3.5 Haloalkanes; 3.2.3.6 Dibenzofurans; 3.2.3.7 Monosubstituted Benzenes; 3.2.3.8 Corrosive Carboxylic Acids; 3.2.4 Discussion and Conclusions; Software Used; Acknowledgements; References; 3.3 Total Response Surface Optimization; 3.3.1 Background; 3.3.2 Representation of a Response Surface; 3.3.3 Structure Descriptors from Chemical Graph Theory; 3.3.4 Examples; 3.3.4.1 Neurotoxicity of Fluorophosphorous Compounds 3.3.4.2 Bioconcentration of Chlorinated Phenyls and Biphenyls |
| Record Nr. | UNISA-996218390503316 |
| Weinheim, Ger. ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd
| Chemometric methods in molecular design [[electronic resource] /] / edited by Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim, Ger. ; ; New York, : VCH, c1995 |
| Descrizione fisica | 1 online resource (380 p.) |
| Disciplina |
547.13
615/.1901 |
| Altri autori (Persone) | WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
QSAR (Biochemistry)
Drugs - Design |
| ISBN |
1-281-75866-3
9786611758660 3-527-61545-8 3-527-61544-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chernornetric Methods in Molecular Design; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Quantitative Molecular Design; 1.2 Chemometrics; 1.3 The Hansch Approach; 1.4 Modern Chemometric Approaches in Molecular Design; 1.5 Software; 1.5.1 General Statistical Packages; 1.5.2 Specialized Software for SPC Studies; References; 2 Molecular Concepts; 2.1 Representations of Molecules; 2.1.1 Introduction; 2.1.2 Substituent Constants; 2.1.2.1 Electronic Substituent Constants; 2.1.2.2 The Hydrophobic Substituent Constant,p; 2.1.2.3 Partition Coefficient - Log P
2.1.2.4 Steric Substituent Constants2.1.3 Whole Molecule Representations; 2.1.3.1 Topological Descriptions; 2.1.3.2 Electronic Whole Molecule Descriptors; 2.1.3.3 Geometric Descriptors; References; 2.2 Atom-Level Descriptors for QSAR Analyzes; 2.2.1 Introduction; 2.2.2 An Atom-Level Description of Structure; 2.2.2.1 The Field; 2.2.2.2 The Intrinsic State of an Atom; 2.2.2.3 The Field Effect on Each Atom; 2.2.3 Strategies for Use of E-State Indices; 2.2.4 Examples of E-State QSAR; 2.2.4.1 MAO Inhibition with Hydrazides; 2.2.4.2 Adenosine A, Inhibitors 2.2.4.3 Anesthetic Concentration of Haloalkanes2.2.4.4 Odor Sensitivity of Pyrazines; 2.2.5 Conclusions; References; 3 Experimental Design in Synthesis Planning and Structure-Property Correlations; 3.1 Experimental Design; 3.1.1 The Importance of Experimental Design in Medicinal Chemistry; 3.1.2 Strategy in Experimental Design; 3.1.3 Selected Methods for Experimental Design; 3.1.3.1 Methods for the Direct Optimization of Lead Compounds; 3.1.3.2 Methods for the Systematic Investigation of Parameter Space; 3.1.3.3 Choice of Molecular Descriptors; 3.1.4 Summary and Conclusion; References 3.2 Applications of Statistical Experimental Design and PLS Modeling in QSAR3.2.1 Introduction; 3.2.2 A Strategy for QSAR Development in Drug Design; 3.2.2.1 Formulation of Classes of Similar Compounds (Step 1); 3.2.2.2 Structural Description and Definition of Design Variables (Step 2); 3.2.2.3 Selection of the Training Set of Compounds (Step 3); 3.2.2.4 Biological Testing (Step 4); 3.2.2.5 QSAR Development (Step 5; 3.2.2.6 Validation and Predictions for Non-Tested Compounds (Step; 3.2.3 Examples of Design and PLS Modeling; 3.2.3.1 Bradykinin Potentiating Pentapeptides 3.2.3.2 Dipeptides (Inhibiting the Angiotensin Converting Enzyme)3.2.3.3 Dipeptides (Bitter Tasting); 3.2.3.4 Mimetics; 3.2.3.5 Haloalkanes; 3.2.3.6 Dibenzofurans; 3.2.3.7 Monosubstituted Benzenes; 3.2.3.8 Corrosive Carboxylic Acids; 3.2.4 Discussion and Conclusions; Software Used; Acknowledgements; References; 3.3 Total Response Surface Optimization; 3.3.1 Background; 3.3.2 Representation of a Response Surface; 3.3.3 Structure Descriptors from Chemical Graph Theory; 3.3.4 Examples; 3.3.4.1 Neurotoxicity of Fluorophosphorous Compounds 3.3.4.2 Bioconcentration of Chlorinated Phenyls and Biphenyls |
| Record Nr. | UNINA-9910830975303321 |
| Weinheim, Ger. ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemometric methods in molecular design / / edited by Han van de Waterbeemd
| Chemometric methods in molecular design / / edited by Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim, Ger. ; ; New York, : VCH, c1995 |
| Descrizione fisica | 1 online resource (380 p.) |
| Disciplina |
547.13
615/.1901 |
| Altri autori (Persone) | WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
QSAR (Biochemistry)
Drugs - Design |
| ISBN |
1-281-75866-3
9786611758660 3-527-61545-8 3-527-61544-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chernornetric Methods in Molecular Design; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Quantitative Molecular Design; 1.2 Chemometrics; 1.3 The Hansch Approach; 1.4 Modern Chemometric Approaches in Molecular Design; 1.5 Software; 1.5.1 General Statistical Packages; 1.5.2 Specialized Software for SPC Studies; References; 2 Molecular Concepts; 2.1 Representations of Molecules; 2.1.1 Introduction; 2.1.2 Substituent Constants; 2.1.2.1 Electronic Substituent Constants; 2.1.2.2 The Hydrophobic Substituent Constant,p; 2.1.2.3 Partition Coefficient - Log P
2.1.2.4 Steric Substituent Constants2.1.3 Whole Molecule Representations; 2.1.3.1 Topological Descriptions; 2.1.3.2 Electronic Whole Molecule Descriptors; 2.1.3.3 Geometric Descriptors; References; 2.2 Atom-Level Descriptors for QSAR Analyzes; 2.2.1 Introduction; 2.2.2 An Atom-Level Description of Structure; 2.2.2.1 The Field; 2.2.2.2 The Intrinsic State of an Atom; 2.2.2.3 The Field Effect on Each Atom; 2.2.3 Strategies for Use of E-State Indices; 2.2.4 Examples of E-State QSAR; 2.2.4.1 MAO Inhibition with Hydrazides; 2.2.4.2 Adenosine A, Inhibitors 2.2.4.3 Anesthetic Concentration of Haloalkanes2.2.4.4 Odor Sensitivity of Pyrazines; 2.2.5 Conclusions; References; 3 Experimental Design in Synthesis Planning and Structure-Property Correlations; 3.1 Experimental Design; 3.1.1 The Importance of Experimental Design in Medicinal Chemistry; 3.1.2 Strategy in Experimental Design; 3.1.3 Selected Methods for Experimental Design; 3.1.3.1 Methods for the Direct Optimization of Lead Compounds; 3.1.3.2 Methods for the Systematic Investigation of Parameter Space; 3.1.3.3 Choice of Molecular Descriptors; 3.1.4 Summary and Conclusion; References 3.2 Applications of Statistical Experimental Design and PLS Modeling in QSAR3.2.1 Introduction; 3.2.2 A Strategy for QSAR Development in Drug Design; 3.2.2.1 Formulation of Classes of Similar Compounds (Step 1); 3.2.2.2 Structural Description and Definition of Design Variables (Step 2); 3.2.2.3 Selection of the Training Set of Compounds (Step 3); 3.2.2.4 Biological Testing (Step 4); 3.2.2.5 QSAR Development (Step 5; 3.2.2.6 Validation and Predictions for Non-Tested Compounds (Step; 3.2.3 Examples of Design and PLS Modeling; 3.2.3.1 Bradykinin Potentiating Pentapeptides 3.2.3.2 Dipeptides (Inhibiting the Angiotensin Converting Enzyme)3.2.3.3 Dipeptides (Bitter Tasting); 3.2.3.4 Mimetics; 3.2.3.5 Haloalkanes; 3.2.3.6 Dibenzofurans; 3.2.3.7 Monosubstituted Benzenes; 3.2.3.8 Corrosive Carboxylic Acids; 3.2.4 Discussion and Conclusions; Software Used; Acknowledgements; References; 3.3 Total Response Surface Optimization; 3.3.1 Background; 3.3.2 Representation of a Response Surface; 3.3.3 Structure Descriptors from Chemical Graph Theory; 3.3.4 Examples; 3.3.4.1 Neurotoxicity of Fluorophosphorous Compounds 3.3.4.2 Bioconcentration of Chlorinated Phenyls and Biphenyls |
| Record Nr. | UNINA-9910841253703321 |
| Weinheim, Ger. ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910144273003321 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996202120703316 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
