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Computational Methods for Rational Drug Design
| Computational Methods for Rational Drug Design |
| Autore | Rudrapal Mithun |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Newark : , : John Wiley & Sons, Incorporated, , 2024 |
| Descrizione fisica | 1 online resource (577 pages) |
| Disciplina | 615.19 |
| Soggetto topico |
Drug Design
Models, Molecular |
| ISBN |
9781394249176
1394249179 9781394249183 1394249187 9781394249190 1394249195 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Molecular modeling and drug design -- Bioactive small molecules and drug discovery -- Novel drug targets for small molecule-based drug discovery -- Computer-assisted methods and tools for structure- and ligand-based drug design -- Virtual screening and lead discovery -- ADMET and physicochemical assessments in drug design -- In silico modelling and drug design -- Pharmacophore modelling in drug design -- Scaffold hopping and de novo drug design -- Fragment-based drug design and drug discovery -- AI/ML approaches in drug design -- Network-based methods in drug discovery -- Rational design of natural products for drug discovery -- Rational design of enzyme inhibitors and drug discovery -- Rational design of peptides and protein molecules in drug discovery -- Rational design of drugs for neurodegenerative disorders -- Rational design of anti-inflammatory therapeutics -- Rational design of antibacterials for multi-drug resistant infections -- Rational design of antiviral therapeutics -- Rational design of anticancer therapeutics -- Protac and Protide strategies in drug design -- Advancing Lung Cancer Treatment Through ALK Receptor-Targeted Drug Metabolism and Pharmacokinetics -- Targeting Intrinsically Disordered Proteins (IDPs) in Drug Discovery : Opportunities and Challenges. |
| Record Nr. | UNINA-9911019277203321 |
Rudrapal Mithun
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| Newark : , : John Wiley & Sons, Incorporated, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Internet electronic journal of molecular design : IEJMD
| Internet electronic journal of molecular design : IEJMD |
| Pubbl/distr/stampa | [Galveston, TX], : BioChem Press, ©2001- |
| Disciplina | 572.8 |
| Soggetto topico |
Molecules - Models
Molecular structure Computer-aided design Models, Molecular Molecular Structure Computer-Aided Design chemical structure computer-aided design |
| Soggetto genere / forma |
Periodical
Internet resource Periodicals. |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | IEJMD |
| Record Nr. | UNINA-9910144241103321 |
| [Galveston, TX], : BioChem Press, ©2001- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Journal of chemical information and modeling
| Journal of chemical information and modeling |
| Pubbl/distr/stampa | Washington, DC, : American Chemical Society, 2005- |
| Disciplina | 029 |
| Soggetto topico |
Chemical literature
Communication in chemistry Chemistry - Information services Chemistry Informatics Models, Molecular Chimie - Documentation Communication en chimie chemistry |
| Soggetto genere / forma |
periodicals.
Periodicals. Périodiques. |
| ISSN | 1549-960X |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | JCIM |
| Record Nr. | UNINA-9910143532303321 |
| Washington, DC, : American Chemical Society, 2005- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Journal of molecular graphics and modelling
| Journal of molecular graphics and modelling |
| Pubbl/distr/stampa | [New York, NY], : Elsevier Science Inc |
| Soggetto topico |
Molecular structure - Data processing
Computer graphics Molecular structure - Computer graphics Molecules - Models Molecular structure - Data processing - Periodicals Computer graphics - Periodicals Molecules - Models - Periodicals Molecular structure Models, Molecular Molecular Structure Computer Graphics Structure moléculaire - Informatique - Périodiques Infographie - Périodiques Molécules - Modèles - Périodiques Structure moléculaire - Informatique Infographie Molécules - Modèles Structure moléculaire |
| Soggetto genere / forma |
Periodical
Periodicals. |
| ISSN | 1873-4243 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Molecular graphics and modelling
Journal of molecular graphics & modelling |
| Record Nr. | UNISA-996204853103316 |
| [New York, NY], : Elsevier Science Inc | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of molecular graphics and modelling
| Journal of molecular graphics and modelling |
| Pubbl/distr/stampa | [New York, NY], : Elsevier Science Inc |
| Soggetto topico |
Molecular structure - Data processing
Computer graphics Molecular structure - Computer graphics Molecules - Models Molecular structure - Data processing - Periodicals Molecules - Models - Periodicals Molecular structure Models, Molecular Molecular Structure Computer Graphics Structure moléculaire - Informatique - Périodiques Infographie - Périodiques Molécules - Modèles - Périodiques Structure moléculaire - Informatique Infographie Molécules - Modèles Structure moléculaire computer graphics molecular structure |
| Soggetto genere / forma |
Periodical
periodicals. Periodicals. Périodiques. |
| ISSN | 1873-4243 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Molecular graphics and modelling
Journal of molecular graphics & modelling |
| Record Nr. | UNINA-9910147025903321 |
| [New York, NY], : Elsevier Science Inc | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Journal of molecular modeling
| Journal of molecular modeling |
| Pubbl/distr/stampa | Berlin, : Springer, ©1996- |
| Soggetto topico |
Molecules - Models
Molecular structure - Mathematical models Molecular structure - Data processing Molécules - Modèles Structure moléculaire - Modèles mathématiques Structure moléculaire - Informatique Molekulardesign Zeitschrift Online-Ressource Models, Molecular Models, Chemical Molecular Structure |
| Soggetto genere / forma |
Periodicals.
Zeitschrift Online-Publikation Periodical |
| ISSN | 0948-5023 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996207326603316 |
| Berlin, : Springer, ©1996- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of molecular modeling
| Journal of molecular modeling |
| Pubbl/distr/stampa | Berlin, : Springer, ©1996- |
| Soggetto topico |
Molecules - Models
Molecular structure - Mathematical models Molecular structure - Data processing Models, Molecular Models, Chemical Molecular Structure Molécules - Modèles Structure moléculaire - Modèles mathématiques Structure moléculaire - Informatique molecular structure Molekulardesign Zeitschrift Online-Ressource Estructura molecular Molècules Processament de dades Models matemàtics |
| Soggetto genere / forma |
Periodical
Periodicals. Zeitschrift Online-Publikation Revistes electròniques. |
| ISSN | 0948-5023 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910147292203321 |
| Berlin, : Springer, ©1996- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Journal of molecular recognition
| Journal of molecular recognition |
| Pubbl/distr/stampa | [London, UK], : [Heydon & Son], : John Wiley & Sons, ©1988- |
| Descrizione fisica | 1 online resource |
| Disciplina | 574 |
| Soggetto topico |
Molecular recognition
Molecular structure Carrier proteins Molecular structure - Periodicals Models, Molecular Molecular Conformation Molecular Sequence Data Molecular Structure Carrier Proteins Reconnaissance moléculaire Structure moléculaire - Périodiques Protéines de liaison Structure moléculaire molecular structure |
| Soggetto genere / forma |
Periodical
periodicals. Periodicals. Périodiques. |
| ISSN | 1099-1352 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Molecular recognition
JMR |
| Record Nr. | UNISA-996203212103316 |
| [London, UK], : [Heydon & Son], : John Wiley & Sons, ©1988- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of molecular recognition
| Journal of molecular recognition |
| Pubbl/distr/stampa | [London, UK], : [Heydon & Son], : John Wiley & Sons, ©1988- |
| Descrizione fisica | 1 online resource |
| Disciplina | 574 |
| Soggetto topico |
Molecular recognition
Molecular structure Carrier proteins Models, Molecular Molecular Conformation Molecular Sequence Data Molecular Structure Carrier Proteins Reconnaissance moléculaire Structure moléculaire - Périodiques Protéines de liaison Structure moléculaire molecular structure |
| Soggetto genere / forma |
Periodical
periodicals. Periodicals. Périodiques. |
| ISSN | 1099-1352 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Molecular recognition
JMR |
| Record Nr. | UNINA-9910145665503321 |
| [London, UK], : [Heydon & Son], : John Wiley & Sons, ©1988- | ||
| 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 |
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Cruciani Gabriele
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| Hoboken, : Wiley, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Soggetto topico
-
Models, Molecular
(15)
- Molecular Structure (7)
- Chemistry (5)
- Molecular structure (5)
- Molecules - Models (5)