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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 | ||
| ||
OS/2 / Michel Laurent
| OS/2 / Michel Laurent |
| Autore | Laurent, Michel |
| Pubbl/distr/stampa | Milano : Tecniche nuove, 1987 |
| Descrizione fisica | xv, 217 p. ; 24 cm. |
| Disciplina | 519.4 |
| Soggetto topico |
Computer science
Software |
| ISBN | 8870814025 |
| Classificazione | AMS 68N |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ita |
| Record Nr. | UNISALENTO-991001215419707536 |
|
Laurent, Michel
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| Milano : Tecniche nuove, 1987 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Pascal guida per programmatori / Olivier Lecarme, Jean-Louis Nebut
| Pascal guida per programmatori / Olivier Lecarme, Jean-Louis Nebut |
| Autore | Lecarme, Olivier |
| Pubbl/distr/stampa | Milano : McGraw-Hill Libri Italia, 1987 |
| Descrizione fisica | 290 p. ; 23 cm. |
| Disciplina | 519.4 |
| Altri autori (Persone) | Nebut, Jean-Louisauthor |
| Soggetto topico |
Computer science
Pascal Programming languages Software |
| ISBN | 8838606021 |
| Classificazione |
AMS 68N
AMS 68N15 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ita |
| Record Nr. | UNISALENTO-991001223939707536 |
|
Lecarme, Olivier
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| Milano : McGraw-Hill Libri Italia, 1987 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
PC IBM : guida del programmatore / Peter Norton ; ed. e trad. in Ital. a cura di Michele Pacifico
| PC IBM : guida del programmatore / Peter Norton ; ed. e trad. in Ital. a cura di Michele Pacifico |
| Autore | Norton, Peter |
| Edizione | [3th ed] |
| Pubbl/distr/stampa | Milano : A. Mondadori, 1987 |
| Descrizione fisica | 250 p. ; 26 cm. |
| Disciplina | 519.4 |
| Altri autori (Persone) | Pacifico, Michele |
| Soggetto topico | Software |
| ISBN | 8804275669 |
| Classificazione | AMS 68N |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ita |
| Record Nr. | UNISALENTO-991001225049707536 |
|
Norton, Peter
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| Milano : A. Mondadori, 1987 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Practical programming / by P. N. Corlett, J. D. Tinsley
| Practical programming / by P. N. Corlett, J. D. Tinsley |
| Autore | Corlett, P. N. |
| Pubbl/distr/stampa | Cambridge : Cambridge University Press, 1968 |
| Descrizione fisica | 205 p. ; 23 cm. |
| Disciplina | 519.4 |
| Altri autori (Persone) | Tinsley, J. D.author |
| Collana | School mathematics project handbooks |
| Soggetto topico | Software |
| Classificazione | AMS 68N |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991001236459707536 |
|
Corlett, P. N.
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| Cambridge : Cambridge University Press, 1968 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Problem solving and structured programming in BASIC / Elliot B. Koffman, Frank L. Friedman
| Problem solving and structured programming in BASIC / Elliot B. Koffman, Frank L. Friedman |
| Autore | Koffman, Elliot B. |
| Pubbl/distr/stampa | Reading, Mass. : Addison-Wesley, c1979 |
| Descrizione fisica | 450 p. in varie sequenze : ill. ; 23 cm. |
| Disciplina | 001.6424 |
| Altri autori (Persone) | Friedman, Charles N. |
| Collana | Addison-Wesley series in computer science and information processing |
| Soggetto topico |
Basic
Problem solving Software Structured programming |
| ISBN | 0201038889 |
| Classificazione | AMS 68N |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991001251769707536 |
|
Koffman, Elliot B.
|
||
| Reading, Mass. : Addison-Wesley, c1979 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Proceedings : COMPSAC ... the IEEE Computer Society's ... International Computer Software & Applications Conference
| Proceedings : COMPSAC ... the IEEE Computer Society's ... International Computer Software & Applications Conference |
| Pubbl/distr/stampa | New York, N.Y., : Institute of Electrical and Electronics Engineers, 1977-1999 |
| Descrizione fisica | 1 online resource |
| Disciplina | 001.64/2/05 |
| Soggetto topico |
Computer programming
Electronic data processing Computer software Software |
| Soggetto genere / forma | Conference papers and proceedings. |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Computer software and applications
Computer software & applications IEEE COMPSAC |
| Record Nr. | UNISA-996280772703316 |
| New York, N.Y., : Institute of Electrical and Electronics Engineers, 1977-1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Proceedings : COMPSAC ... the IEEE Computer Society's ... International Computer Software & Applications Conference
| Proceedings : COMPSAC ... the IEEE Computer Society's ... International Computer Software & Applications Conference |
| Pubbl/distr/stampa | New York, N.Y., : Institute of Electrical and Electronics Engineers, 1977-1999 |
| Descrizione fisica | 1 online resource |
| Disciplina | 001.64/2/05 |
| Soggetto topico |
Computer programming
Electronic data processing Computer software Software |
| Soggetto genere / forma | Conference papers and proceedings. |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Computer software and applications
Computer software & applications IEEE COMPSAC |
| Record Nr. | UNINA-9910625198003321 |
| New York, N.Y., : Institute of Electrical and Electronics Engineers, 1977-1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Proceedings of International Conference on Neural Interface and Control
| Proceedings of International Conference on Neural Interface and Control |
| Pubbl/distr/stampa | [Place of publication not identified], : Institute of Electrical and Electronics Engineers, 2005 |
| Disciplina | 616.800285 |
| Soggetto topico |
Health Occupations
Engineering Software Electrodes Central Nervous System Equipment and Supplies Anatomy Occupations Computing Methodologies Electrical Equipment and Supplies Technology, Industry, and Agriculture Information Science Nervous System Electrodes, Implanted Biomedical Engineering Brain Prostheses and Implants User-Computer Interface |
| ISBN | 1-5090-9918-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910146497403321 |
| [Place of publication not identified], : Institute of Electrical and Electronics Engineers, 2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Soggetto topico
-
Software
(100)
- Programming languages (21)
- Computer science (12)
- Computer software (11)
- Computers (7)