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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 | ||
| ||
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-9910830018703321 |
| [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 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-9911019268303321 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular biology in medicinal chemistry [[electronic resource] /] / edited by Th. Dingermann, D. Steinhilber and G. Folkers
| Molecular biology in medicinal chemistry [[electronic resource] /] / edited by Th. Dingermann, D. Steinhilber and G. Folkers |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2004 |
| Descrizione fisica | 1 online resource (437 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) |
DingermannTheodor
FolkersGerd SteinhilberDieter <1959-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Chiral drugs
Genomics Molecular biology Molecular pharmacology Pharmacogenomics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-52027-2
9786610520275 3-527-60518-5 3-527-60266-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Biology in Medicinal Chemistry; Contents; Preface; Foreword; Contributors; Part I Molecular Targets; 1 Cellular Assays in Drug Discovery; 1.1 Introduction; 1.1.1 Positioning Cellular Assays; 1.1.2 Impact on Drug Discovery; 1.1.3 Classification of Cellular Assays; 1.1.4 Progress in Tools and Technologies for Cellular Compound Profiling; 1.2 Membrane Proteins and Fast Cellular Responses; 1.2.1 Receptors; 1.2.1.1 FLIPR Technology for Detection of Intracellular Calcium Release; 1.2.1.2 Competitive Immunoassay for Detection of Intracellular cAMP
1.2.1.3 Enzyme Fragment Complementation (EFC) Technology1.2.2 Membrane Transport Proteins; 1.2.2.1 Ion Channels; 1.2.2.2 MDR Proteins; 1.3 Gene and Protein Expression Profiling in High-throughput Formats; 1.3.1 Reporter Gene Assays in Lead Finding; 1.3.2 Reporter Gene Assays in Lead Optimization; 1.4 Spatio-temporal Assays and Subpopulation Analysis; 1.4.1 Phosphorylation Stage-specific Antibodies; 1.4.2 Target-protein-specific Antibodies; 1.4.3 Protein-GFP Fusions; 1.4.4 Fluorescence Resonance Energy Transfer (FRET) 1.4.5 GPCR Activation using Bioluminescence Resonance Energy Transfer (BRET)1.4.6 Protein Fragment Complementation Assays (PCA); 1.5 Phenotypic Assays; 1.5.1 Proliferation/Respiration/Toxicity; 1.5.2 Apoptosis; 1.5.3 Differentiation; 1.5.4 Monitoring Cell Metabolism; 1.5.5 Other Phenotypic Assays; Acknowledgments; References; 2 Gene Knockout Models; 2.1 Introduction; 2.2 Gene Knockout Mice; 2.2.1 ES Cells; 2.2.2 Targeting Vector; 2.2.3 Selection of Recombinant ES Cells; 2.2.4 Injection of Recombinant ES Cells into Blastocysts and Blastocyst Transfer to Pseudopregnant Recipients 2.2.5 Chimeras and F1 and F2 Offspring2.3 Tissue-Specific Gene Expression; 2.3.1 Ligand-Activated CRE Recombinases; 2.3.2 The Tetracycline/Doxycycline-Inducible Expression System; 2.4 Transgenic Mice; 2.5 Targeted Gene Disruption in Drosophila; 2.6 Targeted Gene Knockdown in Zebrafish; 2.7 Targeted Caenorhabditis Elegans Deletion Strains; References; 3 Reporter Gene Assay Systems for the Investigation of G-protein-coupled Receptors; 3.1 Receptors and Cellular Communication; 3.1.1 Ion Channel-linked Receptors; 3.1.2 Enzyme-linked Cell-surface Receptors; 3.1.3 GPCRs 3.2 Affinity and Activity of GPCR Ligands3.3 The Role of Transcription Factors in Gene Expression; 3.3.1 CREB; 3.3.2 SRF; 3.3.3 STAT Proteins; 3.3.4 c-Jun; 3.3.5 NF-AT; 3.4 Reporter Genes; 3.4.1 CAT; 3.4.2 β-Gal; 3.4.3 β-Glucuronidase; 3.4.4 AP; 3.4.5 SEAP; 3.4.6 β-Lactamase; 3.4.7 Luciferase; 3.4.8 GFP; 3.5 Reporter Gene Assay Systems for the Investigation of GPCRs; 3.5.1 Application of Luciferase as a Reporter Gene; 3.5.2 Application of other Reporter Genes for the Investigation of GPCRs; References; 4 From the Human Genome to New Drugs: The Potential of Orphan G-protein-coupled Receptors 4.1 Introduction |
| Record Nr. | UNINA-9910146243903321 |
| Weinheim, : Wiley-VCH, 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular biology in medicinal chemistry [[electronic resource] /] / edited by Th. Dingermann, D. Steinhilber and G. Folkers
| Molecular biology in medicinal chemistry [[electronic resource] /] / edited by Th. Dingermann, D. Steinhilber and G. Folkers |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2004 |
| Descrizione fisica | 1 online resource (437 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) |
DingermannTheodor
FolkersGerd SteinhilberDieter <1959-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Chiral drugs
Genomics Molecular biology Molecular pharmacology Pharmacogenomics |
| ISBN |
1-280-52027-2
9786610520275 3-527-60518-5 3-527-60266-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Biology in Medicinal Chemistry; Contents; Preface; Foreword; Contributors; Part I Molecular Targets; 1 Cellular Assays in Drug Discovery; 1.1 Introduction; 1.1.1 Positioning Cellular Assays; 1.1.2 Impact on Drug Discovery; 1.1.3 Classification of Cellular Assays; 1.1.4 Progress in Tools and Technologies for Cellular Compound Profiling; 1.2 Membrane Proteins and Fast Cellular Responses; 1.2.1 Receptors; 1.2.1.1 FLIPR Technology for Detection of Intracellular Calcium Release; 1.2.1.2 Competitive Immunoassay for Detection of Intracellular cAMP
1.2.1.3 Enzyme Fragment Complementation (EFC) Technology1.2.2 Membrane Transport Proteins; 1.2.2.1 Ion Channels; 1.2.2.2 MDR Proteins; 1.3 Gene and Protein Expression Profiling in High-throughput Formats; 1.3.1 Reporter Gene Assays in Lead Finding; 1.3.2 Reporter Gene Assays in Lead Optimization; 1.4 Spatio-temporal Assays and Subpopulation Analysis; 1.4.1 Phosphorylation Stage-specific Antibodies; 1.4.2 Target-protein-specific Antibodies; 1.4.3 Protein-GFP Fusions; 1.4.4 Fluorescence Resonance Energy Transfer (FRET) 1.4.5 GPCR Activation using Bioluminescence Resonance Energy Transfer (BRET)1.4.6 Protein Fragment Complementation Assays (PCA); 1.5 Phenotypic Assays; 1.5.1 Proliferation/Respiration/Toxicity; 1.5.2 Apoptosis; 1.5.3 Differentiation; 1.5.4 Monitoring Cell Metabolism; 1.5.5 Other Phenotypic Assays; Acknowledgments; References; 2 Gene Knockout Models; 2.1 Introduction; 2.2 Gene Knockout Mice; 2.2.1 ES Cells; 2.2.2 Targeting Vector; 2.2.3 Selection of Recombinant ES Cells; 2.2.4 Injection of Recombinant ES Cells into Blastocysts and Blastocyst Transfer to Pseudopregnant Recipients 2.2.5 Chimeras and F1 and F2 Offspring2.3 Tissue-Specific Gene Expression; 2.3.1 Ligand-Activated CRE Recombinases; 2.3.2 The Tetracycline/Doxycycline-Inducible Expression System; 2.4 Transgenic Mice; 2.5 Targeted Gene Disruption in Drosophila; 2.6 Targeted Gene Knockdown in Zebrafish; 2.7 Targeted Caenorhabditis Elegans Deletion Strains; References; 3 Reporter Gene Assay Systems for the Investigation of G-protein-coupled Receptors; 3.1 Receptors and Cellular Communication; 3.1.1 Ion Channel-linked Receptors; 3.1.2 Enzyme-linked Cell-surface Receptors; 3.1.3 GPCRs 3.2 Affinity and Activity of GPCR Ligands3.3 The Role of Transcription Factors in Gene Expression; 3.3.1 CREB; 3.3.2 SRF; 3.3.3 STAT Proteins; 3.3.4 c-Jun; 3.3.5 NF-AT; 3.4 Reporter Genes; 3.4.1 CAT; 3.4.2 β-Gal; 3.4.3 β-Glucuronidase; 3.4.4 AP; 3.4.5 SEAP; 3.4.6 β-Lactamase; 3.4.7 Luciferase; 3.4.8 GFP; 3.5 Reporter Gene Assay Systems for the Investigation of GPCRs; 3.5.1 Application of Luciferase as a Reporter Gene; 3.5.2 Application of other Reporter Genes for the Investigation of GPCRs; References; 4 From the Human Genome to New Drugs: The Potential of Orphan G-protein-coupled Receptors 4.1 Introduction |
| Record Nr. | UNINA-9910830570303321 |
| Weinheim, : Wiley-VCH, 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular biology in medicinal chemistry / / edited by Th. Dingermann, D. Steinhilber and G. Folkers
| Molecular biology in medicinal chemistry / / edited by Th. Dingermann, D. Steinhilber and G. Folkers |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2004 |
| Descrizione fisica | 1 online resource (437 p.) |
| Disciplina | 615.19 |
| Altri autori (Persone) |
DingermannTheodor
FolkersGerd SteinhilberDieter <1959-> |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Chiral drugs
Genomics Molecular biology Molecular pharmacology Pharmacogenomics |
| ISBN |
9786610520275
9781280520273 1280520272 9783527605187 3527605185 9783527602667 3527602666 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Biology in Medicinal Chemistry; Contents; Preface; Foreword; Contributors; Part I Molecular Targets; 1 Cellular Assays in Drug Discovery; 1.1 Introduction; 1.1.1 Positioning Cellular Assays; 1.1.2 Impact on Drug Discovery; 1.1.3 Classification of Cellular Assays; 1.1.4 Progress in Tools and Technologies for Cellular Compound Profiling; 1.2 Membrane Proteins and Fast Cellular Responses; 1.2.1 Receptors; 1.2.1.1 FLIPR Technology for Detection of Intracellular Calcium Release; 1.2.1.2 Competitive Immunoassay for Detection of Intracellular cAMP
1.2.1.3 Enzyme Fragment Complementation (EFC) Technology1.2.2 Membrane Transport Proteins; 1.2.2.1 Ion Channels; 1.2.2.2 MDR Proteins; 1.3 Gene and Protein Expression Profiling in High-throughput Formats; 1.3.1 Reporter Gene Assays in Lead Finding; 1.3.2 Reporter Gene Assays in Lead Optimization; 1.4 Spatio-temporal Assays and Subpopulation Analysis; 1.4.1 Phosphorylation Stage-specific Antibodies; 1.4.2 Target-protein-specific Antibodies; 1.4.3 Protein-GFP Fusions; 1.4.4 Fluorescence Resonance Energy Transfer (FRET) 1.4.5 GPCR Activation using Bioluminescence Resonance Energy Transfer (BRET)1.4.6 Protein Fragment Complementation Assays (PCA); 1.5 Phenotypic Assays; 1.5.1 Proliferation/Respiration/Toxicity; 1.5.2 Apoptosis; 1.5.3 Differentiation; 1.5.4 Monitoring Cell Metabolism; 1.5.5 Other Phenotypic Assays; Acknowledgments; References; 2 Gene Knockout Models; 2.1 Introduction; 2.2 Gene Knockout Mice; 2.2.1 ES Cells; 2.2.2 Targeting Vector; 2.2.3 Selection of Recombinant ES Cells; 2.2.4 Injection of Recombinant ES Cells into Blastocysts and Blastocyst Transfer to Pseudopregnant Recipients 2.2.5 Chimeras and F1 and F2 Offspring2.3 Tissue-Specific Gene Expression; 2.3.1 Ligand-Activated CRE Recombinases; 2.3.2 The Tetracycline/Doxycycline-Inducible Expression System; 2.4 Transgenic Mice; 2.5 Targeted Gene Disruption in Drosophila; 2.6 Targeted Gene Knockdown in Zebrafish; 2.7 Targeted Caenorhabditis Elegans Deletion Strains; References; 3 Reporter Gene Assay Systems for the Investigation of G-protein-coupled Receptors; 3.1 Receptors and Cellular Communication; 3.1.1 Ion Channel-linked Receptors; 3.1.2 Enzyme-linked Cell-surface Receptors; 3.1.3 GPCRs 3.2 Affinity and Activity of GPCR Ligands3.3 The Role of Transcription Factors in Gene Expression; 3.3.1 CREB; 3.3.2 SRF; 3.3.3 STAT Proteins; 3.3.4 c-Jun; 3.3.5 NF-AT; 3.4 Reporter Genes; 3.4.1 CAT; 3.4.2 β-Gal; 3.4.3 β-Glucuronidase; 3.4.4 AP; 3.4.5 SEAP; 3.4.6 β-Lactamase; 3.4.7 Luciferase; 3.4.8 GFP; 3.5 Reporter Gene Assay Systems for the Investigation of GPCRs; 3.5.1 Application of Luciferase as a Reporter Gene; 3.5.2 Application of other Reporter Genes for the Investigation of GPCRs; References; 4 From the Human Genome to New Drugs: The Potential of Orphan G-protein-coupled Receptors 4.1 Introduction |
| Record Nr. | UNINA-9911019870003321 |
| Weinheim, : Wiley-VCH, 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction
| 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
|
||
| Hoboken, : Wiley, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular Interaction Fields [[electronic resource] ] : Applications in Drug Discovery and ADME Prediction
| 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 |
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Cruciani Gabriele
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| Hoboken, : Wiley, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular modeling [[electronic resource] ] : basic principles and applications / / by Hans-Dieter Höltje and Gerd Folkers in collaboration with Thomas Beier, Wolfgang Sippl and Didier Rognan
| Molecular modeling [[electronic resource] ] : basic principles and applications / / by Hans-Dieter Höltje and Gerd Folkers in collaboration with Thomas Beier, Wolfgang Sippl and Didier Rognan |
| Autore | Höltje Hans-Dieter |
| Pubbl/distr/stampa | Weinheim ; ; New York, : VCH, c1997 |
| Descrizione fisica | 1 online resource (209 p.) |
| Disciplina |
542.22011
572/.33/0113 |
| Altri autori (Persone) | FolkersGerd |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Chemical models
Molecules - Computer simulation Molecules - Models |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-75846-9
9786611758462 3-527-61477-X 3-527-61476-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Modeling; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Modern History of Molecular Modeling; 1.2 Do Today's Molecular Modeling Methods Illustrate only the Lukretian World?; 1.3 What are Models Used for?; 1.4 Molecular Modeling Uses All FourTypes for Model Building; 1.5 The Final Step is Design; 1.6 The Scope of the Book; 2 Small Molecules; 2.1 Generation of 3D Coordinates; 2.1.1 Crystal Data; 2.1.2 Fragment Libraries; 2.1.3 Sketch Approach; 2.2 Computational Tools for Geometry Optimization; 2.2.1 Force Fields; 2.2.2 Geometry Optimization
2.2.3 Energy-Minimizing Procedures2.2.3.1 Steepest Descent Minimizer; 2.2.3.2 Conjugate Gradient Method; 2.2.3.3 Newton-Raphson Minimizer; 2.2.4 Use of Charges, Solvation Effects; 2.2.5 Quantum Mechanical Methods; 2.2.5.1 Ab initio Methods; 2.2.5.2 Semiempirical Molecular Orbital Methods; 2.3 Conformational Analysis; 2.3.1 Conformational Analysis Using Systematic Search Procedures; 2.3.2 Conformational Analysis Using Monte Carlo Methods; 2.3.3 Conformational Analysis Using Molecular Dynamics; 2.4 Determination of Molecular Interaction Potentials 2.4.1 Molecular Electrostatic Potentials (MEPs)2.4.1.1 Methods for Calculating Atomic Point Charges; 2.4.1.2 Methods for Generating MEPs; 2.4.2 Molecular Interaction Fields; 2.4.2.1 Calculation of GRID Fields; 2.4.2.2 How GRID Fields can be Exploited; 2.4.2.3 Use of Chemometrics:The CoMFA Method; 2.4.3 Hydrophobic Interactions; 2.4.3.1 Log P as a Measure of Lipophilicity; 2.4.3.2 The Hydropathic Field; 2.4.3.3 Display of Properties on a Molecular Surface; 2.5 Pharmacophore Identification; 2.5.1 Molecules to be Matched; 2.5.2 Atom-by-Atom Superposition; 2.5.3 Superposition of Molecular Fields 2.6 The Use of Data Bants2.6.1 Conversion of 2D Structural Data into 3D Form; 2.6.2 3D Searching; 3 Example for Small Molecule Modeling: Serotonin Receptor Ligands; 3.1 Definition of the Serotoninergic Pharmacophore; 3.2 The Molecular Interaction Field; 3.3 Construction of a 5-HT 2a Receptor Binding Site Model; 3.4 Calculation of Interaction Energies; 3.5 Validation of the Model; 4 Introduction to Protein Modeling; 4.1 Where and How to get Information on Proteins; 4.2 Terminology and Principles of Protein Structure; 4.2.1 Conformational Properties of Proteins 4.2.2 Types of Secondary Structural Elements4.2.2.1 The α-Helix; 4.2.2.2 The β-Sheet; 4.2.2.3 Turns; 4.2.3 Homologous Proteins; 4.3 Knowledge-Based Protein Modeling; 4.3.1 Procedures for Sequence Alignments; 4.3.2 Determination and Generation of Structurally Conserved Regions (SCRs); 4.3.3 Construction of Structurally Variable Regions (SVRs); 4.3.4 Side Chain Modeling; 4.3.5 Distance Geometry Approach; 4.3.6 Secondary Structure Prediction; 4.3.7 Energy-Based Modeling Methods; 4.4 Optimization Procedures - Model Refinement - Molecular Dynamics; 4.4.1 Force Fields for Protein Modeling 4.4.2 Geometry Optimization |
| Record Nr. | UNINA-9910144132803321 |
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Höltje Hans-Dieter
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| Weinheim ; ; New York, : VCH, c1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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