Practice of Medicinal Chemistry (3rd Edition)
Now in its Third Edition, this classic reference is the one-stop-shop for information on the foundations of medicinal chemistry for pharmaceutical researchers who are involved in drug development and discovery, but who do not have a background in medicinal chemistry. The author aids pharmaceutical r...
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| Main Author | |
|---|---|
| Format | eBook Book |
| Language | English |
| Published |
Amsterdam ; Tokyo
Elsevier
2008
Academic Press in an imprint of Elsevier Elsevier Science & Technology Academic Press |
| Edition | 3 |
| Subjects | |
| Online Access | Get full text |
| ISBN | 9780123741943 0123741947 |
| DOI | 10.1016/B978-0-12-374194-3.X0001-7 |
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| Abstract | Now in its Third Edition, this classic reference is the one-stop-shop for information on the foundations of medicinal chemistry for pharmaceutical researchers who are involved in drug development and discovery, but who do not have a background in medicinal chemistry. The author aids pharmaceutical researchers and chemists in making faster, more accurate identifications of the active substances that could potentially treat the disorder they are researching. New chapters on Drug Absorption and Transport give pharmaceutical scientists information on how potential drugs can move through the drug discovery/development phases more quickly. This reference still stands as the only source for practical aspects of medicinal chemistry by focusing on the daily problems met by the medicinal chemist in drug discovery. |
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| AbstractList | Now in its Third Edition, this classic reference is the one-stop-shop for information on the foundations of medicinal chemistry for pharmaceutical researchers who are involved in drug development and discovery, but who do not have a background in medicinal chemistry. The author aids pharmaceutical researchers and chemists in making faster, more accurate identifications of the active substances that could potentially treat the disorder they are researching. New chapters on Drug Absorption and Transport give pharmaceutical scientists information on how potential drugs can move through the drug discovery/development phases more quickly. This reference still stands as the only source for practical aspects of medicinal chemistry by focusing on the daily problems met by the medicinal chemist in drug discovery. The Practice of Medicinal Chemistry fills a gap in the list of available medicinal chemistry literature. It is a single-volume source on the practical aspects of medicinal chemistry. Considered ""the Bible"" by medicinal chemists, the book emphasizes the methods that chemists use to conduct their research and design new drug entities. It serves as a practical handbook about the drug discovery process, from conception of the molecules to drug production. The first part of the book covers the background of the subject matter, which includes the definition and history of medicinal chemistry, the measurement of biological activities, and the main phases of drug activity. The second part of the book presents the road to discovering a new lead compound and creating a working hypothesis. The main parts of the book discuss the optimization of the lead compound in terms of potency, selectivity, and safety. The Practice of Medicinal Chemistry can be considered a ""first-read"" or ""bedside book"" for readers who are embarking on a career in medicinal chemistry. NEW TO THIS EDITION: * Focus on chemoinformatics and drug discovery * Enhanced pedagogical features* New chapters including: - Drug absorption and transport - Multi-target drugs* Updates on hot new areas: NEW! Drug discovery and the latest techniques NEW! How potential drugs can move through the drug discovery/ development phases more quickly NEW! Chemoinformatics |
| Author | Wermuth Camille Georges |
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| Copyright | 2008 |
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| DOI | 10.1016/B978-0-12-374194-3.X0001-7 |
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| Discipline | Pharmacy, Therapeutics, & Pharmacology Medicine |
| EISBN | 9780080568775 0080568777 |
| Edition | 3 3rd ed. |
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| Notes | Includes bibliographical references and index |
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| PublicationPlace | Amsterdam ; Tokyo |
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| PublicationYear | 2008 2011 |
| Publisher | Elsevier Academic Press in an imprint of Elsevier Elsevier Science & Technology Academic Press |
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| Snippet | Now in its Third Edition, this classic reference is the one-stop-shop for information on the foundations of medicinal chemistry for pharmaceutical researchers... The Practice of Medicinal Chemistry fills a gap in the list of available medicinal chemistry literature. It is a single-volume source on the practical aspects... |
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| SubjectTerms | Design Drugs Drugs -- Design Pharmaceutical chemistry Pharmaceuticals Pharmaceuticals, Cosmetics & Toiletries |
| TableOfContents | Front Matter
Prefaces
Table of Contents
Part I. General Aspects of Medicinal Chemistry
1. A History of Drug Discovery
2. Medicinal Chemistry: Definitions and Objectives, Drug Activity Phases, Drug Classification Systems
3. Measurement and Expression of Drug Effects
4. Molecular Drug Targets
5. Drug Targets, Target Identification, Validation and Screening
Part II. Lead Compound Discovery Strategies
6. Strategies in the Search for New Lead Compounds or Original Working Hypotheses
7. High-Throughput Screening and Drug Discovery
8. Natural Products as Pharmaceuticals and Sources for Lead Structures
9. Biology Oriented Synthesis and Diversity Oriented Synthesis in Compound Collection Development
10. In silico Screening: Hit Finding from Database Mining
11. Fragment-Based Drug Discovery
12. Lead-Likeness and Drug-Likeness
13. Web Alert: Using the Internet for Medicinal Chemistry
Part III. Primary Exploration of Structure-Activity Relationships
14. Molecular Variations in Homologous Series: Vinylogues and Benzologues
15. Molecular Variations Based on Isosteric Replacements
16. Ring Transformations
17. Conformational Restriction and/or Steric Hindrance in Medicinal Chemistry
18. Homo and Heterodimer Ligands: The Twin Drug Approach
19. Application Strategies for the Primary Structure-Activity Relationship Exploration
Part IV. Substituents and Functions: Qualitative and Quantitative Aspects of Structure-Activity Relationships
20. Substituent Groups
21. The Role of Functional Groups in Drug-Receptor Interactions
22. Compound Properties and Drug Quality
23. Quantitative Approaches to Structure-Activity Relationships
Part V. Spatial Organization, Receptor Mapping and Molecular Modeling
24. Overview: The Search for Biologically Useful Chemical Space
25. Pharmacological Space
26. Optical Isomerism in Drugs
27. Multi-Target Drugs: Strategies and Challenges for Medicinal Chemists
28. Pharmacophore Identification and Pseudo-Receptor Modeling
29. 3D Quantitative Structure-Property Relationships
30. Protein Crystallography and Drug Discovery
Part VI. Chemical Modifications Infiuencing the Pharmacokinetic Properties
31. Physiological Aspects Determining the Pharmacokinetic Properties of Drugs
32. Biotransformation Reactions and Their Enzymes
33. Biotransformations Leading to Toxic Metabolites: Chemical Aspect
34. Drug Transport Mechanisms and Their Impact on the Disposition and Effects of Drugs
35. Strategies for Enhancing Oral Bioavailability and Brain Penetration
36. Designing Prodrugs and Bioprecursors
Part VII. Pharmaceutical and Chemical Means to Solubility and Formulation Problems
37. Preparation of Water-Soluble Compounds through Salt Formation
38. Preparation of Water-Soluble Compounds by Covalent Attachment of Solubilizing Moieties
39. Drug Solubilization with Organic Solvents, or Using Micellar Solutions or other Colloidal Dispersed Systems
40. Improvement of Drug Properties by Cyclodextrins
41. Chemical and Physicochemical Approaches to Solve Formulation Problems
Part VIII. Development of New Drugs: Legal and Economic Aspects
42. Discover a Drug Substance, Formulate and Develop it to a Product
43. Drug Nomenclature
44. Legal Aspects of Product Protection
45. The Consumption and Production of Pharmaceuticals
Index Front Cover -- The Practice of Medicinal Chemistry -- Copyright Page -- Contents -- Biography -- Section Editors -- Contributors -- Preface to the First Edition -- Preface to the Second Edition -- Preface to the Third Edition -- Part I: General Aspects of Medicinal Chemistry -- Chapter 1. A History of Drug Discovery -- I. Introduction -- A. The renewal of chemistry -- B. The dawn of the organic chemistry crosses the birth of biology -- II. Two Hundred Years of Drug Discoveries -- A. Pain killers: best-sellers and controversies -- B. Giving back the heart its youth -- C. Fight against microbes and viruses -- D. Drugs for immunosuppression -- E. Contribution of chemists to the fight against cancer -- F. Drugs for endocrine disorders -- G. Anti-acid drugs -- H. Lipid lowering drugs -- I. From neurotransmitters to receptors -- J. Drugs of the mind -- III. Considerations on Recent Trends in Drug Discovery -- A. From genetics to DNA technology -- B. Hopes and limits for drug hunting -- References -- Chapter 2. Medicinal Chemistry: Definitions and Objectives, Drug Activity Phases, Drug Classification Systems -- I. Definitions and Objectives -- A. Medicinal chemistry and related disciplines and terms -- B. Drugs and drug substances -- C. Stages of drug development -- II. Drug Activity Phases -- A. The pharmaceutical phase -- B. The pharmacokinetic phase -- C. The pharmacodynamic phase -- D. The road to successful drug development? -- III. Drug Classification Systems -- A. Classification by target and mechanism of action -- B. Other classification systems -- References -- Chapter 3. Measurement and Expression of Drug Effects -- I. Introduction -- II. In Vitro Experiments -- A. Binding studies -- B. Ligand-receptor interaction-induced functional effects -- C. Allosteric interaction -- D. Expression of functional effects for targets other than GPCRS E. Cellular and tissular functional responses -- III. Ex Vivo Experiments -- IV. In Vivo Experiments -- References -- Chapter 4. Molecular Drug Targets -- I. Introduction -- A. How many drug targets for how many drugs? -- B. From the drug target to the response of the organism -- C. Drug binding, affinity and selectivity -- D. Various ligands for a single target -- II. Enzymes as Drug Targets -- A. Targeting human enzymes -- B. Targeting enzymes selective of invading organisms -- III. Membrane Transporters as Drug Targets -- A. Established drug targets among membrane transporters -- B. Progress in the pharmacological control of membrane transporters -- IV. Voltage-Gated Ion Channels as Drug Targets -- A. Voltage-gated sodium channels (Na[sub(V)] channels) -- B. Voltage-gated calcium channels (Ca[sub(V)] channels) -- C. Potassium channels -- V. Non-Selective Cation Channels as Drug Targets -- VI. Direct Ligand-Gated Ion Channels (Receptors with Intrinsic Ion Channel) -- A. P2X-ATP receptors -- B. Glutamate-activated receptors -- C. The "Cys-loop receptor superfamily -- VII. Receptors with Intrinsic Enzyme Activity -- A. Receptors with guanylate cyclase activity -- B. Receptors with serine/threonine kinase activity -- C. Receptors with tyrosine kinase activity -- VIII. Receptors Coupled to Various Cytosolic Proteins -- A. Receptors coupled to the cytosolic tyrosine kinase JAK -- B. Receptors coupled to the cytosolic Src, Zap70/Syk and Btk tyrosine kinases (immunoreceptors) -- C. Receptors coupled to the cytosolic serine/threonine kinase IRAK -- D. Receptors coupled to caspases and to NF& -- #954 -- B -- E. Receptors of the cellular adhesion -- IX. G-Protein-Coupled Receptors -- A. How many druggable GPCRs? -- B. Diversity of G-proteins -- C. Diversity of GPCR-elicited signaling and related drug targets -- X. Nuclear Receptors As Drug Targets B. DOS of small molecule libraries -- C. Applications of DOS libraries -- III. Biology Oriented Synthesis -- A. Introduction -- B. The scaffold tree for structural classification of natural products -- C. Protein structure similarity clustering -- D. BIOS: The combined application of SCONP and PSSC -- E. BIOS: Prospects and future directions -- IV. Conclusion and Outlook -- References -- Chapter 10. In Silico Screening: Hit Finding from Database Mining -- I. Introduction -- A. Chemoinformatics in drug discovery -- B. What is the difference between a hit and a lead structure? -- C. Data mining using chemoinformatics -- II. Representation of Chemical Structures -- A. Structural keys and 1D fingerprints -- B. Topological descriptors -- C. 3D descriptors -- D. Further descriptors -- III. Data Mining Methods -- IV. Database Searches -- A. Distance and similarity searches -- B. 2D database searches -- C. 3D database searches -- V. Applications -- A. Ligand-based in silico screening -- B. Structure-based in silico screening -- C. Assessing affinity profiles using parallel in silico screening -- D. Example: Parallel pharmacophore-based virtual screening -- VI. Conclusion and Future Directions -- References -- Chapter 11. Fragment-Based Drug Discovery -- I. Ligand-Protein Interactions: First Principles -- A. Binding energy as the sum of the parts -- B. Historical development -- C. Ligand efficiency -- II. Status of Late 1990s Drug Discovery in the Pharmaceutical Industry -- III. What is FBDD? -- A. Concept and overview -- B. Differences between FBDD and HTS/HTL approaches -- C. The role of the medicinal chemist in FBDD -- IV. Creation and Analysis of FBDD Libraries -- A. General evaluation and analysis -- B. Computational approaches -- C. Use of primary data: sprouting and merging to create secondary libraries -- V. Nuclear Magnetic Resonance References -- Chapter 5. Drug Targets, Target Identification, Validation and Screening -- I. Introduction -- II. Improving the Resolution of Disease Etiology -- III. Biopharmaceutical Therapies -- A. Passive immunotherapy -- IV. Drug Target Identification -- A. Rare mutations leading to generalized therapies -- B. Mining the proteome -- C. Yeast two-hybrid systems -- D. RNA interference -- V. Hit-to-Lead -- A. Cell-based screening -- B. Intracellular receptors -- C. Intracellular enzymes -- D. G-protein-coupled receptors -- E. Transgenic animals -- F. Drug metabolism -- G. Toxicology -- VI. Clinical Biomarkers -- VII. Conclusions -- References -- Part II: Lead Compound Discovery Strategies -- Chapter 6. Strategies in the Search for New Lead Compounds or Original Working Hypotheses -- I. Introduction -- A. Hits and leads -- B. The main hit or lead finding strategies -- II. First Strategy: Analog Design -- A. Typical examples -- B. The different categories of analogs -- C. Pros and cons of analog design -- III. Second Strategy: Systematic Screening -- A. Extensive screening -- B. Random screening -- C. High-throughput screening -- D. Screening of synthesis intermediates -- E. New leads from old drugs: The SOSA approach -- IV. Third Strategy: Exploitation of Biological Information -- A. Exploitation of observations made in humans -- B. Exploitation of observations made in animals -- C. Exploitation of observations made in the plant kingdom and in microbiology -- V. Fourth Strategy: Planned Research and Rational Approaches -- A. L-DOPA and Parkinsonism -- B. Inhibitors of the ACE -- C. Discovery of the H[sub(2)]-receptor antagonists -- VI. Conclusion -- References -- Chapter 7. High-Throughput Screening and Drug Discovery -- I. Introduction -- II. Historical Background -- III. From Screen to Lead -- A. Compound collections -- B. Assays C. Hit-to-lead process -- IV. Examples of Drugs Derived from Screening Leads -- A. Reverse transcriptase inhibitors, nevirapine, efavirenz, and delavirdine -- B. Endothelin antagonists, bosentan, sitaxentan, edonentan, and ambrisentan -- C. Raf kinase inhibitor, sorafenib -- V. Practical Application, Recent Example -- A. IKK inhibitors -- VI. Conclusion -- References -- Chapter 8. Natural Products as Pharmaceuticals and Sources for Lead Structures -- I. Introduction -- II. The Importance of Natural Products in Drug Discovery and Development -- A. The origin of natural products -- B. The uniqueness of the natural products approach -- C. The impact of new screening methods -- III. The Design of an Effective Natural-Products-Based Approach to Drug Discovery -- A. Acquisition of biomass -- B. The unexplored potential of microbial diversity -- C. Extraction -- D. Screening methods -- E. Isolation of active compounds -- F. Structure elucidation -- G. Further biological assessment -- H. Procurement of large-scale supplies -- I. Determination of structure-activity relationships -- IV. Examples of Natural Products or Analogs as Drugs -- A. Antihypertensives -- B. Anticholesterolemics -- C. Immunosuppressives -- D. Antibiotics -- E. Microbial anticancer agents -- F. Anticancer agents from plants -- G. Anticancer agents from marine organisms -- H. Antimalarial agents -- I. Other natural products -- V. Future Directions in Natural Products as Drugs and Drug Design Templates -- A. Introduction -- B. Combinatorial chemistry -- C. Natural products as design templates -- D. Interactions of microbial sources, genomics, and synthetic chemistry -- VI. Summary -- References -- Chapter 9. Biology Oriented Synthesis and Diversity Oriented Synthesis in Compound Collection Development -- I. Introduction -- II. Diversity Oriented Synthesis -- A. DOS: Principles A. 1D (ligand-based) screening |
| Title | Practice of Medicinal Chemistry (3rd Edition) |
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