Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Journal of computing and information technology
| Journal of computing and information technology |
| Pubbl/distr/stampa | [Zagreb, Croatia], : University Computing Centre |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
Computer science
Computer Systems Computer Simulation Artificial Intelligence |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1846-3908 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
CIT
CIT journal of computing and information technology ECIT Computing and information technology |
| Record Nr. | UNISA-996435445203316 |
| [Zagreb, Croatia], : University Computing Centre | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of computing and information technology
| Journal of computing and information technology |
| Pubbl/distr/stampa | [Zagreb, Croatia], : University Computing Centre |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
Computer science
Computer Systems Computer Simulation Artificial Intelligence |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1846-3908 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
CIT
CIT journal of computing and information technology ECIT Computing and information technology |
| Record Nr. | UNINA-9910139371803321 |
| [Zagreb, Croatia], : University Computing Centre | ||
| 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 |
|
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-9910840589803321 |
|
Cruciani Gabriele
|
||
| Hoboken, : Wiley, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Network neuroscience
| Network neuroscience |
| Pubbl/distr/stampa | Cambridge, MA : , : MIT Press, , [2017]- |
| Descrizione fisica | 1 online resource |
| Disciplina | 570 |
| Soggetto topico |
Neurosciences
Nerve Net Brain - physiology Computer Simulation |
| Soggetto genere / forma |
Periodical
Fulltext Internet Resources. Periodicals. |
| ISSN | 2472-1751 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | NetNeuro |
| Record Nr. | UNINA-9910272359103321 |
| Cambridge, MA : , : MIT Press, , [2017]- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Network neuroscience
| Network neuroscience |
| Pubbl/distr/stampa | Cambridge, MA : , : MIT Press, , [2017]- |
| Descrizione fisica | 1 online resource |
| Disciplina | 570 |
| Soggetto topico |
Neurosciences
Nerve Net Brain - physiology Computer Simulation |
| Soggetto genere / forma |
Periodical
Fulltext Internet Resources. Periodicals. |
| ISSN | 2472-1751 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | NetNeuro |
| Record Nr. | UNISA-996287350303316 |
| Cambridge, MA : , : MIT Press, , [2017]- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Neuroinformatics
| Neuroinformatics |
| Pubbl/distr/stampa | Totowa, NJ, : Humana Press, ©2003- |
| Disciplina | 616 |
| Soggetto topico |
Neuroinformatics
Neurosciences Neural Networks, Computer Models, Neurological Computer Simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1559-0089 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910146957103321 |
| Totowa, NJ, : Humana Press, ©2003- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Neuroinformatics
| Neuroinformatics |
| Pubbl/distr/stampa | Totowa, NJ, : Humana Press, ©2003- |
| Disciplina | 616 |
| Soggetto topico |
Neuroinformatics
Neurosciences Neural Networks, Computer Models, Neurological Computer Simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1559-0089 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996212649603316 |
| Totowa, NJ, : Humana Press, ©2003- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Proceedings /Third International Conference on Medical Information Visualisation - Biomedical Visualisation (MediVis 2005), July 5-7, 2005, London, England
| Proceedings /Third International Conference on Medical Information Visualisation - Biomedical Visualisation (MediVis 2005), July 5-7, 2005, London, England |
| Pubbl/distr/stampa | [Place of publication not identified], : IEEE Computer Society, 2005 |
| Disciplina | 616.07/54 |
| Soggetto topico |
Computer Graphics
Diagnosis, Computer-Assisted Diagnostic Techniques and Procedures Computing Methodologies Data Display Diagnosis Information Science Decision Making, Computer-Assisted Computer-Aided Design Computer Simulation Diagnostic Imaging Image Interpretation, Computer-Assisted Medical Informatics Applications Medical Informatics |
| ISBN | 1-5090-9996-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910142338903321 |
| [Place of publication not identified], : IEEE Computer Society, 2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
