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ACS combinatorial science
| ACS combinatorial science |
| Pubbl/distr/stampa | Washington, DC, : American Chemical Society, [2011]-[2020] |
| Disciplina | 543 |
| Soggetto topico |
Combinatorial chemistry
QSAR (Biochemistry) Drugs - Design |
| Soggetto genere / forma | Periodicals. |
| ISSN | 2156-8944 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
American Chemical Society combinatorial science
Combinatorial science ACS comb. sci |
| Record Nr. | UNINA-9910138754803321 |
| Washington, DC, : American Chemical Society, [2011]-[2020] | ||
| 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) |
| 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 [[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-9910840864003321 |
| Weinheim ; ; New York, : VCH, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.]
| Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, 2010 |
| Descrizione fisica | 1 online resource (94 p.) |
| Disciplina | 581.35015118 |
| Altri autori (Persone) | González-DíazHumberto |
| Collana | Agriculture issues and policies |
| Soggetto topico |
Plant genome mapping
Bioinformatics - Mathematical models QSAR (Biochemistry) |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-61668-603-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910461756503321 |
| New York, : Nova Science Publishers, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.]
| Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, 2010 |
| Descrizione fisica | 1 online resource (94 p.) |
| Disciplina | 581.35015118 |
| Altri autori (Persone) | González-DíazHumberto |
| Collana | Agriculture issues and policies |
| Soggetto topico |
Plant genome mapping
Bioinformatics - Mathematical models QSAR (Biochemistry) |
| ISBN | 1-61668-603-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910790457103321 |
| New York, : Nova Science Publishers, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.]
| Alignment-free models in plant genomics [[electronic resource] ] : theoretical, experimental, and legal issues / / Humberto González-Díaz ... [et al.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, 2010 |
| Descrizione fisica | 1 online resource (94 p.) |
| Disciplina | 581.35015118 |
| Altri autori (Persone) | González-DíazHumberto |
| Collana | Agriculture issues and policies |
| Soggetto topico |
Plant genome mapping
Bioinformatics - Mathematical models QSAR (Biochemistry) |
| ISBN | 1-61668-603-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910824961203321 |
| New York, : Nova Science Publishers, 2010 | ||
| 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 | ||
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