Inflammation and Allergy Drug Design [[electronic resource]] |
Autore | Izuhara K |
Pubbl/distr/stampa | Chicester, : Wiley, 2011 |
Descrizione fisica | 1 online resource (346 p.) |
Disciplina |
615.7
615.794 615/.7 |
Altri autori (Persone) |
HolgateStephen T
Wills-KarpMarsha |
Soggetto topico |
Allergy - Treatment
Allergy -- Treatment Antiallergic agents Anti-Allergic Agents Anti-Inflammatory Agents Anti-inflammatory agents Drug Design Drugs - Design Drugs -- Design Hypersensitivity - drug therapy Hypersensitivity -- drug therapy Antiallergic agents - Treatment Allergy - Design Drugs Drug Discovery Therapeutics Immune System Diseases Therapeutic Uses Diseases Pharmacologic Actions Investigative Techniques Chemistry, Pharmaceutical Chemical Actions and Uses Pharmacology Chemistry Biological Science Disciplines Natural Science Disciplines Drug Therapy Hypersensitivity Health & Biological Sciences Pharmacy, Therapeutics, & Pharmacology |
ISBN |
1-283-20493-2
9786613204936 1-4443-4668-7 1-4443-4666-0 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Inflammation and Allergy Drug Design; Contents; Contributors; Preface; Part I: Cells contributing to the pathogenesis of allergic diseases in the respiratory tract; 1: Novel anti-inflammatory drugs based on targeting lung dendritic cells and airway epithelial cells; 2: Role of Th2 cells in the allergic diathesis; 3: Importance of Th17-and Th1-associated responses for the development of asthma; 4: Regulatory T cells; 5: A role for natural killer T-cell subsets in the pathogenesis of various allergic disorders; 6: Regulatory roles of B cells in allergy and inflammation; 7: Mast cells
8: Eosinophils9: Basophils in inflammation and allergy drug design; 10: Epithelial cells; 11: Fibroblasts; 12: Airway smooth muscle cells; Part II: Cytokines contributing to the pathogenesis of allergic diseases in the respiratory tract; 13: Interleukin 4, interleukin 13, and interleukin 9; 14: Interleukin 3, interleukin 5, and granulocyte-macrophage colony-stimulating factor; 15: Interleukin 15, interleukin 17, and interleukin 25; 16: Thymic stromal lymphopoietin; 17: Interleukin 10; 18: Tumor necrosis factor alpha; 19: Profibrotic and angiogenic factors in asthma; 20: Chemokines 21: Epithelial growth factorsPart III: Other mediators contributing to the pathogenesis of allergic diseases in the respiratory tract; 22: Prostanoids; 23: Leukotrienes; 24: Proteases in allergy; 25: Toll-like receptors; Index |
Record Nr. | UNINA-9910139614403321 |
Izuhara K
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Chicester, : Wiley, 2011 | ||
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Lo trovi qui: Univ. Federico II | ||
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Lydia Pinkham [[electronic resource] ] : The Face That Launched a Thousand Ads |
Autore | Danna Sammy R. |
Pubbl/distr/stampa | Lanham, : Rowman & Littlefield Publishers, 2015 |
Descrizione fisica | 1 online resource (147 p.) |
Disciplina | 610.82 |
Soggetto topico |
Advertising -- Medicine
Patent medicines -- United States -- History -- 19th century Pinkham, Lydia Estes, 1819-1883 Women in medicine -- United States -- Biography Women in medicine - History - 19th century - United States Patent medicines - Medicine - United States Medicine shows - History Advertising Communication History, Modern 1601- Persons Pharmaceutical Preparations Marketing Commerce Drugs Information Science History Humanities Technology, Industry, and Agriculture Technology Advertising as Topic History, 19th Century Women Nonprescription Drugs Health & Biological Sciences Pharmacy, Therapeutics, & Pharmacology |
ISBN | 0-8108-8909-9 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto | Contents; Foreword; Acknowledgments; Introduction; Ch01. A Family's Rise in Times of Fortune and Despair; Ch02. Lydia Stands Up, Stands Out; Ch03. Of Bloodletting and Poisons; Ch04. Of Patent Medicines, Abuses and All; Ch05. The Vegetable Compound Takes Root; Ch06. Portrait of a Woman Who Led the Way; Photospread; Ch07. In Death, Lydia Still Lights the Way; Ch08. The 1890s; Ch09. The Gospel According to Lydia; Ch10. Attack of the Muckrakers; Ch11. Times Change, but theCompound Lives On; Ch12. Call Her Good, Call Her Bad, Call Her a Success; Bibliography; Index; About the Author |
Record Nr. | UNINA-9910797365703321 |
Danna Sammy R.
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Lanham, : Rowman & Littlefield Publishers, 2015 | ||
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Lo trovi qui: Univ. Federico II | ||
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Lydia Pinkham [[electronic resource] ] : The Face That Launched a Thousand Ads |
Autore | Danna Sammy R. |
Pubbl/distr/stampa | Lanham, : Rowman & Littlefield Publishers, 2015 |
Descrizione fisica | 1 online resource (147 p.) |
Disciplina | 610.82 |
Soggetto topico |
Advertising -- Medicine
Patent medicines -- United States -- History -- 19th century Pinkham, Lydia Estes, 1819-1883 Women in medicine -- United States -- Biography Women in medicine - History - 19th century - United States Patent medicines - Medicine - United States Medicine shows - History Advertising Communication History, Modern 1601- Persons Pharmaceutical Preparations Marketing Commerce Drugs Information Science History Humanities Technology, Industry, and Agriculture Technology Advertising as Topic History, 19th Century Women Nonprescription Drugs Health & Biological Sciences Pharmacy, Therapeutics, & Pharmacology |
ISBN | 0-8108-8909-9 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto | Contents; Foreword; Acknowledgments; Introduction; Ch01. A Family's Rise in Times of Fortune and Despair; Ch02. Lydia Stands Up, Stands Out; Ch03. Of Bloodletting and Poisons; Ch04. Of Patent Medicines, Abuses and All; Ch05. The Vegetable Compound Takes Root; Ch06. Portrait of a Woman Who Led the Way; Photospread; Ch07. In Death, Lydia Still Lights the Way; Ch08. The 1890s; Ch09. The Gospel According to Lydia; Ch10. Attack of the Muckrakers; Ch11. Times Change, but theCompound Lives On; Ch12. Call Her Good, Call Her Bad, Call Her a Success; Bibliography; Index; About the Author |
Record Nr. | UNINA-9910812665803321 |
Danna Sammy R.
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Lanham, : Rowman & Littlefield Publishers, 2015 | ||
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Lo trovi qui: Univ. Federico II | ||
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Medicating Modern America [[electronic resource] ] : Prescription Drugs in History |
Autore | Tone Andrea |
Pubbl/distr/stampa | New York, : NYU Press, 2007 |
Descrizione fisica | 1 online resource (272 p.) |
Disciplina | 615/.1 |
Altri autori (Persone) | WatkinsElizabeth Siegel |
Soggetto topico |
Drugs -- United States -- History
Drugs - History - United States Pharmaceutical Preparations Chemicals and Drugs Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
Soggetto genere / forma | Electronic books. |
ISBN | 0-8147-8442-9 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto | Contents; Introduction; Part I; Antibiotics: From Germophobia to the Carefree Life and Back Again; Mood Stabilizers: Folie to Folly; Hormone Replacement: " Educate Yourself"; Part II; Oral Contraceptives: Women over 35 Who Smoke; Stimulants: Not Just Naughty; Tranquilizers: Tranquilizers on Trial; Part III; Statins: The Abnormal and the Pathological; Viagra: Making Viagra; About the Contributors; Index |
Record Nr. | UNINA-9910454404503321 |
Tone Andrea
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New York, : NYU Press, 2007 | ||
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Lo trovi qui: Univ. Federico II | ||
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Modern biopharmaceuticals : design, development and optimization |
Pubbl/distr/stampa | [Place of publication not identified], : Wiley VCH, 2005 |
Disciplina | 615.19 |
Soggetto topico |
Biopharmaceutics - Testing - Research
Drugs Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
ISBN | 3-527-62098-2 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910144561503321 |
[Place of publication not identified], : Wiley VCH, 2005 | ||
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Lo trovi qui: Univ. Federico II | ||
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Modern biopharmaceuticals : design, development and optimization |
Pubbl/distr/stampa | [Place of publication not identified], : Wiley VCH, 2005 |
Disciplina | 615.19 |
Soggetto topico |
Biopharmaceutics - Testing - Research
Drugs Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
ISBN | 3-527-62098-2 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910677696103321 |
[Place of publication not identified], : Wiley VCH, 2005 | ||
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Lo trovi qui: Univ. Federico II | ||
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Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction |
Autore | Cruciani Gabriele |
Pubbl/distr/stampa | Hoboken, : Wiley, 2006 |
Descrizione fisica | 1 online resource (323 p.) |
Disciplina | 615.19 |
Altri autori (Persone) |
MannholdRaimund
KubinyiHugo FolkersGerd |
Collana | Methods and Principles in Medicinal Chemistry |
Soggetto topico |
Biomolecules
Chemical reactions -- Computer simulation Chemicals -- Pharmacokinetics -- Forecasting Chemicals -- Physiological effect -- Forecasting Drug development Pharmaceutical chemistry Structure-activity relationships (Biochemistry) -- Computer simulation Pharmaceutical chemistry - Physiological effect - Forecasting Chemicals - Computer simulation Chemical reactions - Computer simulation Structure-activity relationships (Biochemistry) Computational Biology Models, Molecular Quantitative Structure-Activity Relationship Computer Simulation Drug Design Pharmaceutical Preparations Software Structure-Activity Relationship Biology Drug Discovery Computing Methodologies Chemicals and Drugs Models, Theoretical Biological Science Disciplines Chemistry, Pharmaceutical Biochemical Phenomena Information Science Pharmacological Phenomena Investigative Techniques Natural Science Disciplines Analytical, Diagnostic and Therapeutic Techniques and Equipment Pharmacology Physiological Phenomena Chemistry Chemical Phenomena Phenomena and Processes Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology History of Medicine Health & Biological Sciences Medicine |
Soggetto genere / forma | Electronic books. |
ISBN |
1-280-85421-9
9786610854219 3-527-60767-6 3-527-60713-7 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Molecular Interaction Fields; A Personal Foreword; Contents; Preface; List of Contributors; I Introduction; 1 The Basic Principles of GRID; 1.1 Introduction; 1.2 Philosophy and Objectives; 1.3 Priorities; 1.4 The GRID Method; 1.4.1 GRID Probes Are Anisometric; 1.4.2 The Target "Responds" to the Probe; 1.4.3 The Target is Immersed in Water; 1.5 The GRID Force Field; 1.5.1 The Lennard-Jones Term; 1.5.2 The Electrostatic Term; 1.5.3 The Hydrogen Bond Term; 1.5.4 The Other Terms; 1.6 Nomenclature; 1.6.1 "ATOM" Records; 1.6.2 "HETATM" Records; 1.7 Calibrating the GRID Force Field
1.7.1 Checking the Calibration1.7.2 Checking Datafile GRUB; 1.8 The Output from GRID; 1.8.1 GRID Maps from Macromolecules; 1.8.2 GRID Maps from a Small Molecule; 1.9 Conclusions; 2 Calculation and Application of Molecular Interaction Fields; 2.1 Introduction; 2.2 Calculation of MIFs; 2.2.1 The Target; 2.2.2 The Probe; 2.2.3 The Interaction Function; 2.2.3.1 Van der Waals Interactions; 2.2.3.2 Electrostatic Interactions; 2.2.3.3 Hydrogen Bonds; 2.2.3.4 Entropy; 2.3 Selected Applications of MIFs; 2.3.1 Mapping a Ligand Binding Site in a Protein; 2.3.2 Deriving 3D-QSARs 2.3.3 Similarity Analysis of a Set of Related Molecules2.4 Concluding Remarks and Outlook; II Pharmacodynamics; 3 Protein Selectivity Studies Using GRID-MIFs; 3.1 Introduction; 3.2 GRID Calculations and Chemometric Analysis; 3.2.1 Source and Selection of Target Structures; 3.2.2 Selection and Superimposition of Binding Sites; 3.2.3 Calculation of the Molecular Interaction Field; 3.2.4 Matrix Generation and Pretreatments; 3.2.4.1 Region Cut-outs; 3.2.5 GRID/PCA; 3.2.5.1 Score Plots; 3.2.5.2 Two-Dimensional Loading Plots; 3.2.5.3 Loading Contour Maps; 3.2.5.4 Problems of GRID/PCA 3.2.6 GRID/CPCA3.2.6.1 Block Unscaled Weights; 3.2.6.2 CPCA; 3.2.6.3 Identification of Important Variable Blocks for Selectivity; 3.2.6.4 Contour Plots; 3.3 Applications; 3.3.1 DNA Minor Groove Binding - Compare AAA and GGG Double Helix; 3.3.2 Dihydrofolate Reductase; 3.3.3 Cyclooxygenase; 3.3.4 Penicillin Acylase; 3.3.5 Serine Proteases; 3.3.5.1 S1 Pocket; 3.3.5.2 P Pocket; 3.3.5.3 D Pocket; 3.3.6 CYP450; 3.3.7 Target Family Landscapes of Protein Kinases; 3.3.8 Matrix Metalloproteinases (MMPs); 3.3.9 Nitric Oxide Synthases; 3.3.10 PPARs; 3.3.11 Bile Acid Transportation System 3.3.12 Ephrin Ligands and Eph Kinases3.4 Discussion and Conclusion; 4 FLAP: 4-Point Pharmacophore Fingerprints from GRID; 4.1 Introduction; 4.1.1 Pharmacophores and Pharmacophore Fingerprints; 4.1.2 FLAP; 4.2 FLAP Theory; 4.3 Docking; 4.3.1 GLUE: A New Docking Program Based on Pharmacophores; 4.3.2 Case Study; 4.4 Structure Based Virtual Screening (SBVS); 4.5 Ligand Based Virtual Screening (LBVS); 4.6 Protein Similarity; 4.7 TOPP (Triplets of Pharmacophoric Points); 4.8 Conclusions; 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 5.1 Introduction |
Record Nr. | UNINA-9910144275303321 |
Cruciani Gabriele
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Hoboken, : Wiley, 2006 | ||
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Lo trovi qui: Univ. Federico II | ||
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Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction |
Autore | Cruciani Gabriele |
Pubbl/distr/stampa | Hoboken, : Wiley, 2006 |
Descrizione fisica | 1 online resource (323 p.) |
Disciplina | 615.19 |
Altri autori (Persone) |
MannholdRaimund
KubinyiHugo FolkersGerd |
Collana | Methods and Principles in Medicinal Chemistry |
Soggetto topico |
Biomolecules
Chemical reactions -- Computer simulation Chemicals -- Pharmacokinetics -- Forecasting Chemicals -- Physiological effect -- Forecasting Drug development Pharmaceutical chemistry Structure-activity relationships (Biochemistry) -- Computer simulation Pharmaceutical chemistry - Physiological effect - Forecasting Chemicals - Computer simulation Chemical reactions - Computer simulation Structure-activity relationships (Biochemistry) Computational Biology Models, Molecular Quantitative Structure-Activity Relationship Computer Simulation Drug Design Pharmaceutical Preparations Software Structure-Activity Relationship Biology Drug Discovery Computing Methodologies Chemicals and Drugs Models, Theoretical Biological Science Disciplines Chemistry, Pharmaceutical Biochemical Phenomena Information Science Pharmacological Phenomena Investigative Techniques Natural Science Disciplines Analytical, Diagnostic and Therapeutic Techniques and Equipment Pharmacology Physiological Phenomena Chemistry Chemical Phenomena Phenomena and Processes Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology History of Medicine Health & Biological Sciences Medicine |
ISBN |
1-280-85421-9
9786610854219 3-527-60767-6 3-527-60713-7 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Molecular Interaction Fields; A Personal Foreword; Contents; Preface; List of Contributors; I Introduction; 1 The Basic Principles of GRID; 1.1 Introduction; 1.2 Philosophy and Objectives; 1.3 Priorities; 1.4 The GRID Method; 1.4.1 GRID Probes Are Anisometric; 1.4.2 The Target "Responds" to the Probe; 1.4.3 The Target is Immersed in Water; 1.5 The GRID Force Field; 1.5.1 The Lennard-Jones Term; 1.5.2 The Electrostatic Term; 1.5.3 The Hydrogen Bond Term; 1.5.4 The Other Terms; 1.6 Nomenclature; 1.6.1 "ATOM" Records; 1.6.2 "HETATM" Records; 1.7 Calibrating the GRID Force Field
1.7.1 Checking the Calibration1.7.2 Checking Datafile GRUB; 1.8 The Output from GRID; 1.8.1 GRID Maps from Macromolecules; 1.8.2 GRID Maps from a Small Molecule; 1.9 Conclusions; 2 Calculation and Application of Molecular Interaction Fields; 2.1 Introduction; 2.2 Calculation of MIFs; 2.2.1 The Target; 2.2.2 The Probe; 2.2.3 The Interaction Function; 2.2.3.1 Van der Waals Interactions; 2.2.3.2 Electrostatic Interactions; 2.2.3.3 Hydrogen Bonds; 2.2.3.4 Entropy; 2.3 Selected Applications of MIFs; 2.3.1 Mapping a Ligand Binding Site in a Protein; 2.3.2 Deriving 3D-QSARs 2.3.3 Similarity Analysis of a Set of Related Molecules2.4 Concluding Remarks and Outlook; II Pharmacodynamics; 3 Protein Selectivity Studies Using GRID-MIFs; 3.1 Introduction; 3.2 GRID Calculations and Chemometric Analysis; 3.2.1 Source and Selection of Target Structures; 3.2.2 Selection and Superimposition of Binding Sites; 3.2.3 Calculation of the Molecular Interaction Field; 3.2.4 Matrix Generation and Pretreatments; 3.2.4.1 Region Cut-outs; 3.2.5 GRID/PCA; 3.2.5.1 Score Plots; 3.2.5.2 Two-Dimensional Loading Plots; 3.2.5.3 Loading Contour Maps; 3.2.5.4 Problems of GRID/PCA 3.2.6 GRID/CPCA3.2.6.1 Block Unscaled Weights; 3.2.6.2 CPCA; 3.2.6.3 Identification of Important Variable Blocks for Selectivity; 3.2.6.4 Contour Plots; 3.3 Applications; 3.3.1 DNA Minor Groove Binding - Compare AAA and GGG Double Helix; 3.3.2 Dihydrofolate Reductase; 3.3.3 Cyclooxygenase; 3.3.4 Penicillin Acylase; 3.3.5 Serine Proteases; 3.3.5.1 S1 Pocket; 3.3.5.2 P Pocket; 3.3.5.3 D Pocket; 3.3.6 CYP450; 3.3.7 Target Family Landscapes of Protein Kinases; 3.3.8 Matrix Metalloproteinases (MMPs); 3.3.9 Nitric Oxide Synthases; 3.3.10 PPARs; 3.3.11 Bile Acid Transportation System 3.3.12 Ephrin Ligands and Eph Kinases3.4 Discussion and Conclusion; 4 FLAP: 4-Point Pharmacophore Fingerprints from GRID; 4.1 Introduction; 4.1.1 Pharmacophores and Pharmacophore Fingerprints; 4.1.2 FLAP; 4.2 FLAP Theory; 4.3 Docking; 4.3.1 GLUE: A New Docking Program Based on Pharmacophores; 4.3.2 Case Study; 4.4 Structure Based Virtual Screening (SBVS); 4.5 Ligand Based Virtual Screening (LBVS); 4.6 Protein Similarity; 4.7 TOPP (Triplets of Pharmacophoric Points); 4.8 Conclusions; 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 5.1 Introduction |
Record Nr. | UNINA-9910829869103321 |
Cruciani Gabriele
![]() |
||
Hoboken, : Wiley, 2006 | ||
![]() | ||
Lo trovi qui: Univ. Federico II | ||
|
Molecular Interaction Fields : Applications in Drug Discovery and ADME Prediction |
Autore | Cruciani Gabriele |
Pubbl/distr/stampa | Hoboken, : Wiley, 2006 |
Descrizione fisica | 1 online resource (323 p.) |
Disciplina | 615.19 |
Altri autori (Persone) |
MannholdRaimund
KubinyiHugo FolkersGerd |
Collana | Methods and Principles in Medicinal Chemistry |
Soggetto topico |
Biomolecules
Chemical reactions -- Computer simulation Chemicals -- Pharmacokinetics -- Forecasting Chemicals -- Physiological effect -- Forecasting Drug development Pharmaceutical chemistry Structure-activity relationships (Biochemistry) -- Computer simulation Pharmaceutical chemistry - Physiological effect - Forecasting Chemicals - Computer simulation Chemical reactions - Computer simulation Structure-activity relationships (Biochemistry) Computational Biology Models, Molecular Quantitative Structure-Activity Relationship Computer Simulation Drug Design Pharmaceutical Preparations Software Structure-Activity Relationship Biology Drug Discovery Computing Methodologies Chemicals and Drugs Models, Theoretical Biological Science Disciplines Chemistry, Pharmaceutical Biochemical Phenomena Information Science Pharmacological Phenomena Investigative Techniques Natural Science Disciplines Analytical, Diagnostic and Therapeutic Techniques and Equipment Pharmacology Physiological Phenomena Chemistry Chemical Phenomena Phenomena and Processes Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology History of Medicine Health & Biological Sciences Medicine |
ISBN |
1-280-85421-9
9786610854219 3-527-60767-6 3-527-60713-7 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Molecular Interaction Fields; A Personal Foreword; Contents; Preface; List of Contributors; I Introduction; 1 The Basic Principles of GRID; 1.1 Introduction; 1.2 Philosophy and Objectives; 1.3 Priorities; 1.4 The GRID Method; 1.4.1 GRID Probes Are Anisometric; 1.4.2 The Target "Responds" to the Probe; 1.4.3 The Target is Immersed in Water; 1.5 The GRID Force Field; 1.5.1 The Lennard-Jones Term; 1.5.2 The Electrostatic Term; 1.5.3 The Hydrogen Bond Term; 1.5.4 The Other Terms; 1.6 Nomenclature; 1.6.1 "ATOM" Records; 1.6.2 "HETATM" Records; 1.7 Calibrating the GRID Force Field
1.7.1 Checking the Calibration1.7.2 Checking Datafile GRUB; 1.8 The Output from GRID; 1.8.1 GRID Maps from Macromolecules; 1.8.2 GRID Maps from a Small Molecule; 1.9 Conclusions; 2 Calculation and Application of Molecular Interaction Fields; 2.1 Introduction; 2.2 Calculation of MIFs; 2.2.1 The Target; 2.2.2 The Probe; 2.2.3 The Interaction Function; 2.2.3.1 Van der Waals Interactions; 2.2.3.2 Electrostatic Interactions; 2.2.3.3 Hydrogen Bonds; 2.2.3.4 Entropy; 2.3 Selected Applications of MIFs; 2.3.1 Mapping a Ligand Binding Site in a Protein; 2.3.2 Deriving 3D-QSARs 2.3.3 Similarity Analysis of a Set of Related Molecules2.4 Concluding Remarks and Outlook; II Pharmacodynamics; 3 Protein Selectivity Studies Using GRID-MIFs; 3.1 Introduction; 3.2 GRID Calculations and Chemometric Analysis; 3.2.1 Source and Selection of Target Structures; 3.2.2 Selection and Superimposition of Binding Sites; 3.2.3 Calculation of the Molecular Interaction Field; 3.2.4 Matrix Generation and Pretreatments; 3.2.4.1 Region Cut-outs; 3.2.5 GRID/PCA; 3.2.5.1 Score Plots; 3.2.5.2 Two-Dimensional Loading Plots; 3.2.5.3 Loading Contour Maps; 3.2.5.4 Problems of GRID/PCA 3.2.6 GRID/CPCA3.2.6.1 Block Unscaled Weights; 3.2.6.2 CPCA; 3.2.6.3 Identification of Important Variable Blocks for Selectivity; 3.2.6.4 Contour Plots; 3.3 Applications; 3.3.1 DNA Minor Groove Binding - Compare AAA and GGG Double Helix; 3.3.2 Dihydrofolate Reductase; 3.3.3 Cyclooxygenase; 3.3.4 Penicillin Acylase; 3.3.5 Serine Proteases; 3.3.5.1 S1 Pocket; 3.3.5.2 P Pocket; 3.3.5.3 D Pocket; 3.3.6 CYP450; 3.3.7 Target Family Landscapes of Protein Kinases; 3.3.8 Matrix Metalloproteinases (MMPs); 3.3.9 Nitric Oxide Synthases; 3.3.10 PPARs; 3.3.11 Bile Acid Transportation System 3.3.12 Ephrin Ligands and Eph Kinases3.4 Discussion and Conclusion; 4 FLAP: 4-Point Pharmacophore Fingerprints from GRID; 4.1 Introduction; 4.1.1 Pharmacophores and Pharmacophore Fingerprints; 4.1.2 FLAP; 4.2 FLAP Theory; 4.3 Docking; 4.3.1 GLUE: A New Docking Program Based on Pharmacophores; 4.3.2 Case Study; 4.4 Structure Based Virtual Screening (SBVS); 4.5 Ligand Based Virtual Screening (LBVS); 4.6 Protein Similarity; 4.7 TOPP (Triplets of Pharmacophoric Points); 4.8 Conclusions; 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach 5.1 Introduction |
Record Nr. | UNINA-9910840589803321 |
Cruciani Gabriele
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Hoboken, : Wiley, 2006 | ||
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Lo trovi qui: Univ. Federico II | ||
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The multiple roles of antibiotics and antibiotic resistance in nature / / topic editor: Fiona Walsh |
Pubbl/distr/stampa | France : , : Frontiers Media SA, , 2015 |
Descrizione fisica | 1 online resource (134 pages) : illustrations; digital file(s) |
Collana | Frontiers Research Topics |
Soggetto topico |
Pharmacy, Therapeutics, & Pharmacology
Health & Biological Sciences |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910137198703321 |
France : , : Frontiers Media SA, , 2015 | ||
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Lo trovi qui: Univ. Federico II | ||
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