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Computational drug design : a guide for computational and medicinal chemists / / David C. Young
| Computational drug design : a guide for computational and medicinal chemists / / David C. Young |
| Autore | Young David C. <1964-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : John Wiley & Sons, c2009 |
| Descrizione fisica | 1 online resource (xxxvi, 307 pages) : illustrations |
| Disciplina | 615/.190285 |
| Soggetto topico |
Drugs - Design - Mathematical models
Drugs - Design - Data processing |
| ISBN |
1-282-26783-3
9786612267833 0-470-45185-8 0-470-45184-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
COMPUTATIONAL DRUG DESIGN; CONTENTS; PREFACE; ACKNOWLEDGMENTS; ABOUT THE AUTHOR; SYMBOLS USED IN THIS BOOK; BOOK ABSTRACT; 1 Introduction; 1.1 A Difficult Problem; 1.2 An Expensive Problem; 1.3 Where Computational Techniques are Used; Bibliography; PART I THE DRUG DESIGN PROCESS; 2 Properties that Make a Molecule a Good Drug; 2.1 Compound Testing; 2.1.1 Biochemical Assays; 2.1.2 Cell-Based Assays; 2.1.3 Animal Testing; 2.1.4 Human Clinical Trials; 2.2 Molecular Structure; 2.2.1 Activity; 2.2.2 Bioavailability and Toxicity; 2.2.3 Drug Side Effects; 2.2.4 Multiple Drug Interactions
2.3 Metrics for Drug-Likeness; 2.4 Exceptions to the Rules; Bibliography; 3 Target Identification; 3.1 Primary Sequence and Metabolic Pathway; 3.2 Crystallography; 3.3 2D NMR; 3.4 Homology Models; 3.5 Protein Folding; Bibliography; 4 Target Characterization; 4.1 Analysis of Target Mechanism; 4.1.1 Kinetics and Crystallography; 4.1.2 Automated Crevice Detection; 4.1.3 Transition Structures and Reaction Coordinates; 4.1.4 Molecular Dynamics Simulations; 4.2 Where the Target is Expressed; 4.3 Pharmacophore Identification; 4.4 Choosing an Inhibitor Mechanism; Bibliography 5 The Drug Design Process for a Known Protein Target; 5.1 The Structure-Based Design Process; 5.2 Initial Hits; 5.3 Compound Refinement; 5.4 ADMET; 5.5 Drug Resistance; Bibliography; 6 The Drug Design Process for an Unknown Target; 6.1 The Ligand-Based Design Process; 6.2 Initial Hits; 6.3 Compound Refinement; 6.4 ADMET; Bibliography; 7 Drug Design for Other Targets; 7.1 DNA Binding; 7.2 RNA as a Target; 7.3 Allosteric Sites; 7.4 Receptor Targets; 7.5 Steroids; 7.6 Targets inside Cells; 7.7 Targets within the Central Nervous System; 7.8 Irreversibly Binding Inhibitors 7.9 Upregulating Target Activity; Bibliography; 8 Compound Library Design; 8.1 Targeted Libraries versus Diverse Libraries; 8.2 From Fragments versus from Reactions; 8.3 Non-Enumerative Techniques; 8.4 Drug-Likeness and Synthetic Accessibility; 8.5 Analyzing Chemical Diversity and Spanning known Chemistries; 8.6 Compound Selection Techniques; Bibliography; PART II COMPUTATIONAL TOOLS AND TECHNIQUES; 9 Homology Model Building; 9.1 How much Similarity is Enough?; 9.2 Steps for Building a Homology Model; 9.2.1 Step 1: Template Identification 9.2.2 Step 2: Alignment between the Unknown and the Template; 9.2.3 Step 3: Manual Adjustments to the Alignment; 9.2.4 Step 4: Replace Template Side Chains with Model Side Chains; 9.2.5 Step 5: Adjust Model for Insertions and Deletions; 9.2.6 Step 6: Optimization of the Model; 9.2.7 Step 7: Model Validation; 9.2.8 Step 8: If Errors are Found, Iterate Back to Previous Steps; 9.3 Reliability of Results; Bibliography; 10 Molecular Mechanics; 10.1 A Really Brief Introduction to Molecular Mechanics; 10.2 Force Fields for Drug Design; Bibliography; 11 Protein Folding; 11.1 The Difficulty of the Problem |
| Record Nr. | UNINA-9910145814603321 |
Young David C. <1964->
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| Hoboken, N.J., : John Wiley & Sons, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Pathway analysis for drug discovery [[electronic resource] ] : computational infrastructure and applications / / edited by Anton Yuryev
| Pathway analysis for drug discovery [[electronic resource] ] : computational infrastructure and applications / / edited by Anton Yuryev |
| Pubbl/distr/stampa | Hoboken, N.J., : John Wiley & Sons, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina |
615.19
615/.190285 |
| Altri autori (Persone) | YuryevAnton |
| Collana | Wiley series on technologies for the pharmaceutical industry |
| Soggetto topico |
Drug development - Data processing
DNA microarrays - Data processing Computational biology |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-83126-3
9786611831264 0-470-39927-9 0-470-39926-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PATHWAY ANALYSIS FOR DRUG DISCOVERY; CONTENTS; Preface; Contributors; 1 Introduction to Pathway Analysis; 2 Software Infrastructure and Data Model for Pathway Analysis; 3 Automatic Pathway Inference in Heterogeneous Biological Association Networks; 4 Algorithmic Basis for Pathway Visualization; 5 Pathway Analysis of High-Throughput Experimental Data; 6 Integrative Pathway Analysis of Disease Molecular Data; 7 Whole-Genome Expression Profiling of Papillary Serous Ovarian Cancer: Activated Pathways, Potential Targets, and Noise; 8 Mammalian Proteome and Toxicant Network Analysis
9 Unraveling Mechanisms of Toxicity with the Power of Pathways: ToxWiz Tool as an Illustrative Example10 Impact of Chemistry Information on Pathway Analysis; 11 Propagation of Concentration Perturbations in Equilibrium Protein Binding Networks; 12 An Adaptive System Model of the Yeast Glucose Sensor System; 13 Present and Future of Pathway Analysis in Drug Discovery; Index |
| Record Nr. | UNINA-9910144448403321 |
| Hoboken, N.J., : John Wiley & Sons, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Pathway analysis for drug discovery [[electronic resource] ] : computational infrastructure and applications / / edited by Anton Yuryev
| Pathway analysis for drug discovery [[electronic resource] ] : computational infrastructure and applications / / edited by Anton Yuryev |
| Pubbl/distr/stampa | Hoboken, N.J., : John Wiley & Sons, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina |
615.19
615/.190285 |
| Altri autori (Persone) | YuryevAnton |
| Collana | Wiley series on technologies for the pharmaceutical industry |
| Soggetto topico |
Drug development - Data processing
DNA microarrays - Data processing Computational biology |
| ISBN |
1-281-83126-3
9786611831264 0-470-39927-9 0-470-39926-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PATHWAY ANALYSIS FOR DRUG DISCOVERY; CONTENTS; Preface; Contributors; 1 Introduction to Pathway Analysis; 2 Software Infrastructure and Data Model for Pathway Analysis; 3 Automatic Pathway Inference in Heterogeneous Biological Association Networks; 4 Algorithmic Basis for Pathway Visualization; 5 Pathway Analysis of High-Throughput Experimental Data; 6 Integrative Pathway Analysis of Disease Molecular Data; 7 Whole-Genome Expression Profiling of Papillary Serous Ovarian Cancer: Activated Pathways, Potential Targets, and Noise; 8 Mammalian Proteome and Toxicant Network Analysis
9 Unraveling Mechanisms of Toxicity with the Power of Pathways: ToxWiz Tool as an Illustrative Example10 Impact of Chemistry Information on Pathway Analysis; 11 Propagation of Concentration Perturbations in Equilibrium Protein Binding Networks; 12 An Adaptive System Model of the Yeast Glucose Sensor System; 13 Present and Future of Pathway Analysis in Drug Discovery; Index |
| Record Nr. | UNINA-9910830835903321 |
| Hoboken, N.J., : John Wiley & Sons, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Pathway analysis for drug discovery : computational infrastructure and applications / / edited by Anton Yuryev
| Pathway analysis for drug discovery : computational infrastructure and applications / / edited by Anton Yuryev |
| Pubbl/distr/stampa | Hoboken, N.J., : John Wiley & Sons, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina | 615/.190285 |
| Altri autori (Persone) | YuryevAnton |
| Collana | Wiley series on technologies for the pharmaceutical industry |
| Soggetto topico |
Drug development - Data processing
DNA microarrays - Data processing Computational biology |
| ISBN |
1-281-83126-3
9786611831264 0-470-39927-9 0-470-39926-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PATHWAY ANALYSIS FOR DRUG DISCOVERY; CONTENTS; Preface; Contributors; 1 Introduction to Pathway Analysis; 2 Software Infrastructure and Data Model for Pathway Analysis; 3 Automatic Pathway Inference in Heterogeneous Biological Association Networks; 4 Algorithmic Basis for Pathway Visualization; 5 Pathway Analysis of High-Throughput Experimental Data; 6 Integrative Pathway Analysis of Disease Molecular Data; 7 Whole-Genome Expression Profiling of Papillary Serous Ovarian Cancer: Activated Pathways, Potential Targets, and Noise; 8 Mammalian Proteome and Toxicant Network Analysis
9 Unraveling Mechanisms of Toxicity with the Power of Pathways: ToxWiz Tool as an Illustrative Example10 Impact of Chemistry Information on Pathway Analysis; 11 Propagation of Concentration Perturbations in Equilibrium Protein Binding Networks; 12 An Adaptive System Model of the Yeast Glucose Sensor System; 13 Present and Future of Pathway Analysis in Drug Discovery; Index |
| Record Nr. | UNINA-9910877650203321 |
| Hoboken, N.J., : John Wiley & Sons, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual ADMET assessment in target selection and maturation [[electronic resource] /] / edited by B. Testa and L. Turski
| Virtual ADMET assessment in target selection and maturation [[electronic resource] /] / edited by B. Testa and L. Turski |
| Pubbl/distr/stampa | Amsterdam ; ; Washington, DC, : IOS Press, c2006 |
| Descrizione fisica | 1 online resource (268 p.) |
| Disciplina | 615/.190285 |
| Altri autori (Persone) |
TestaBernard
TurskiLechoslaw |
| Collana | Solvay Pharmaceuticals Conferences |
| Soggetto topico |
Drug development - Computer simulation
Pharmacology |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-81056-4
9786610810567 1-4294-6772-X 1-60750-219-4 600-00-0604-7 1-4337-0155-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; List of Contributors; Contents; Conference Preface; The Risky Business of Developing Drugs; Benefits and Limits of in Silico Predictions; Musings on ADME Predictions and Molecular Structure; Lipophilicity: Its Calculation and Application in ADMET Predictions; Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior - Case Study: Human Plasma Protein Binding; Molecular Descriptors for Predicting ADMET Properties; Molecular Fields to Assess Recognition Forces and Property Spaces
Extracting Pharmacophores from Bio-Active MoleculesIn Silico Models for Human Bioavailability; In Silico Models to Predict Brain Uptake; Algorithms to Predict Affinity for Transporters; Predicting Affinity for and Metabolism by Cytochromes P450; Expert Systems to Predict Biotransformation; Expert Systems to Predict Toxicity; From in Vivo to in Vitro/in Silico ADME: Progress and Challenges; Author Index |
| Record Nr. | UNINA-9910450847803321 |
| Amsterdam ; ; Washington, DC, : IOS Press, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual ADMET assessment in target selection and maturation [[electronic resource] /] / edited by B. Testa and L. Turski
| Virtual ADMET assessment in target selection and maturation [[electronic resource] /] / edited by B. Testa and L. Turski |
| Pubbl/distr/stampa | Amsterdam ; ; Washington, DC, : IOS Press, c2006 |
| Descrizione fisica | 1 online resource (268 p.) |
| Disciplina | 615/.190285 |
| Altri autori (Persone) |
TestaBernard
TurskiLechoslaw |
| Collana | Solvay Pharmaceuticals Conferences |
| Soggetto topico |
Drug development - Computer simulation
Pharmacology |
| ISBN |
1-280-81056-4
9786610810567 1-4294-6772-X 1-60750-219-4 600-00-0604-7 1-4337-0155-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; List of Contributors; Contents; Conference Preface; The Risky Business of Developing Drugs; Benefits and Limits of in Silico Predictions; Musings on ADME Predictions and Molecular Structure; Lipophilicity: Its Calculation and Application in ADMET Predictions; Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior - Case Study: Human Plasma Protein Binding; Molecular Descriptors for Predicting ADMET Properties; Molecular Fields to Assess Recognition Forces and Property Spaces
Extracting Pharmacophores from Bio-Active MoleculesIn Silico Models for Human Bioavailability; In Silico Models to Predict Brain Uptake; Algorithms to Predict Affinity for Transporters; Predicting Affinity for and Metabolism by Cytochromes P450; Expert Systems to Predict Biotransformation; Expert Systems to Predict Toxicity; From in Vivo to in Vitro/in Silico ADME: Progress and Challenges; Author Index |
| Record Nr. | UNINA-9910784251903321 |
| Amsterdam ; ; Washington, DC, : IOS Press, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Virtual ADMET assessment in target selection and maturation / / edited by B. Testa and L. Turski
| Virtual ADMET assessment in target selection and maturation / / edited by B. Testa and L. Turski |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Amsterdam ; ; Washington, DC, : IOS Press, c2006 |
| Descrizione fisica | 1 online resource (268 p.) |
| Disciplina | 615/.190285 |
| Altri autori (Persone) |
TestaBernard
TurskiLechoslaw |
| Collana | Solvay Pharmaceuticals Conferences |
| Soggetto topico |
Drug development - Computer simulation
Pharmacology |
| ISBN |
1-280-81056-4
9786610810567 1-4294-6772-X 1-60750-219-4 600-00-0604-7 1-4337-0155-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Preface; List of Contributors; Contents; Conference Preface; The Risky Business of Developing Drugs; Benefits and Limits of in Silico Predictions; Musings on ADME Predictions and Molecular Structure; Lipophilicity: Its Calculation and Application in ADMET Predictions; Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior - Case Study: Human Plasma Protein Binding; Molecular Descriptors for Predicting ADMET Properties; Molecular Fields to Assess Recognition Forces and Property Spaces
Extracting Pharmacophores from Bio-Active MoleculesIn Silico Models for Human Bioavailability; In Silico Models to Predict Brain Uptake; Algorithms to Predict Affinity for Transporters; Predicting Affinity for and Metabolism by Cytochromes P450; Expert Systems to Predict Biotransformation; Expert Systems to Predict Toxicity; From in Vivo to in Vitro/in Silico ADME: Progress and Challenges; Author Index |
| Record Nr. | UNINA-9910827752703321 |
| Amsterdam ; ; Washington, DC, : IOS Press, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||