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07415nam a2200769 4500 |
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ocn809920141 |
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OCoLC |
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20170124070554.4 |
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|a 10.1002/9783527654307
|b Wiley InterScience
|n http://www3.interscience.wiley.com
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|a MAIN
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|a Bioisosteres in medicinal chemistry.
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| 264 |
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1 |
|a Hoboken :
|b John Wiley & amp ;
|a Sons,
|c 2012.
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| 300 |
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|a 1 online resource.
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| 336 |
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|a text
|b txt
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|a Methods and principles in medicinal chemistry ;
|v v. 54
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| 505 |
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|a Front Matter -- Principles. Bioisosterism in Medicinal Chemistry / Nathan Brown -- Classical Bioisosteres / Caterina Barillari, Nathan Brown -- Consequences of Bioisosteric Replacement / Dennis A Smith, David S Millan -- Data. B: A Database of Bioisosteres and Bioanalogues / Istv̀n Ujv̀ry, Julian Hayward -- Mining the Cambridge Structural Database for Bioisosteres / Colin R Groom, Tjelvar S G Olsson, John W Liebeschuetz, David A Bardwell, Ian J Bruno, Frank H Allen -- Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases / George Papadatos, Michael J Bodkin, Valerie J Gillet, Peter Willett -- Methods. Physicochemical Properties / Peter Ertl -- Molecular Topology / Nathan Brown -- Molecular Shape / Pedro J Ballester, Nathan Brown -- Protein Structure / James E J Mills -- Applications. The Drug Guru Project / Kent D Stewart, Jason Shanley, Karam B Alsayyed Ahmed, J Phillip Bowen -- Bioisosteres of an NPY-Y5 Antagonist / Nicholas P Barton, Benjamin R Bellenie -- Perspectives from Medicinal Chemistry / Nicholas A Meanwell, Marcus Gastreich, Matthias Rarey, Mike Devereux, Paul L A Popelier, Gisbert Schneider, Peter Willett -- Index.
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|a Bioisosteres in Medicinal Chemistry; Contents; List of Contributors; Preface; A Personal Foreword; Part One: Principles; 1 Bioisosterism in Medicinal Chemistry; 1.1 Introduction; 1.2 Isosterism; 1.3 Bioisosterism; 1.4 Bioisosterism in Lead Optimization; 1.4.1 Common Replacements in Medicinal Chemistry; 1.4.2 Structure-Based Drug Design; 1.4.3 Multiobjective Optimization; 1.5 Conclusions; References; 2 Classical Bioisosteres; 2.1 Introduction; 2.2 Historical Background; 2.3 Classical Bioisosteres; 2.3.1 Monovalent Atoms and Groups; 2.3.2 Bivalent Atoms and Groups.
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|a 2.3.3 Trivalent Atoms and Groups; 2.3.4 Tetravalent Atoms; 2.3.5 Ring Equivalents; 2.4 Nonclassical Bioisosteres; 2.4.1 Carbonyl Group; 2.4.2 Carboxylic Acid; 2.4.3 Hydroxyl Group; 2.4.4 Catechol; 2.4.5 Halogens; 2.4.6 Amide and Esters; 2.4.7 Thiourea; 2.4.8 Pyridine; 2.4.9 Cyclic Versus Noncyclic Systems; 2.5 Summary; References; 3 Consequences of Bioisosteric Replacement; 3.1 Introduction; 3.2 Bioisosteric Groupings to Improve Permeability; 3.3 Bioisosteric Groupings to Lower Intrinsic Clearance; 3.4 Bioisosteric Groupings to Improve Target Potency; 3.5 Conclusions and Future Perspectives.
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|a 4.3.3.6 Component Molecules and Fragments; 4.4 Examples; 4.4.1 Benzodioxole Bioisosteres; 4.4.2 Phenol Bioisosteres; 4.4.3 Ketoamides; 4.5 Applications; 4.6 Summary; 4.7 Appendix; References; 5 Mining the Cambridge Structural Database for Bioisosteres; 5.1 Introduction; 5.2 The Cambridge Structural Database; 5.3 The Cambridge Structural Database System; 5.3.1 ConQuest; 5.3.2 Mercury; 5.3.3 WebCSD; 5.3.4 Knowledge-Based Libraries Derived from the CSD; 5.4 The Relevance of the CSD to Drug Discovery; 5.5 Assessing Bioisosteres: Conformational Aspects.
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|a 5.6 Assessing Bioisosteres: Nonbonded Interactions; 5.7 Finding Bioisosteres in the CSD: Scaffold Hopping and Fragment Linking; 5.7.1 Scaffold Hopping; 5.7.2 Fragment Linking; 5.8 A Case Study: Bioisosterism of 1H-Tetrazole and Carboxylic Acid Groups; 5.8.1 Conformational Mimicry; 5.8.2 Intermolecular Interactions; 5.9 Conclusions; References; 6 Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases; 6.1 Introduction; 6.2 Definitions; 6.3 Background; 6.4 Materials and Methods; 6.4.1 Human Microsomal Metabolic Stability; 6.4.2 Data Preprocessing.
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|a 6.4.3 Generation of Matched Molecular Pairs.
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|a References; Part Two: Data; 4 BIOSTER: A Database of Bioisosteres and Bioanalogues; 4.1 Introduction; 4.2 Historical Overview and the Development of BIOSTER; 4.2.1 Representation of Chemical Transformations for Reaction Databases; 4.2.2 The Concept of ''Biosteric Transformation''; 4.2.3 Other Analogue and Bioisostere Databases; 4.3 Description of BIOSTER Database; 4.3.1 Coverage and Selection Criteria; 4.3.2 Sources; 4.3.3 Description of the Layout of Database Records; 4.3.3.1 ID Code; 4.3.3.2 Biosteric Transformation; 4.3.3.3 Citation (s) ; 4.3.3.4 Activity; 4.3.3.5 Fragments.
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|a Written with the practicing medicinal chemist in mind, this is the first modern handbook to systematically address the topic of bioisosterism. As such, it provides a ready reference on the principles and methods of bioisosteric replacement as a key tool in preclinical drug development. The first part provides an overview of bioisosterism, classical bioisosteres and typical molecular interactions that need to be considered, while the second part describes a number of molecular databases as sources of bioisosteric identification and rationalization. The third part covers the four key methodologi.
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|a Print version record.
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| 650 |
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|a Drugs
|x Design.
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|a Pharmaceutical chemistry.
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|a MEDICAL
|x Drug Guides.
|2 bisacsh
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|a MEDICAL
|x Nursing
|x Pharmacology.
|2 bisacsh
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|a MEDICAL
|x Pharmacology.
|2 bisacsh
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|a MEDICAL
|x Pharmacy.
|2 bisacsh
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| 650 |
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7 |
|a Drugs
|x Design.
|2 fast
|0 (OCoLC)fst00898790
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| 650 |
|
7 |
|a Pharmaceutical chemistry.
|2 fast
|0 (OCoLC)fst01060115
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| 655 |
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|a Electronic books.
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| 700 |
1 |
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|a Brown, Nathan
|c (Medicinal chemist)
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| 700 |
1 |
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|a Mannhold, Raimund,
|d 1948-
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| 700 |
1 |
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|a Kubinyi, Hugo.
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| 700 |
1 |
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|a Folkers, Gerd.
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| 710 |
2 |
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|a Wiley InterScience (Online service)
|
| 776 |
0 |
8 |
|i Print version:
|t Bioisosteres in medicinal chemistry.
|d Hoboken : John Wiley & amp; Sons, 2012
|z 9783527654338
|w (OCoLC)818880171
|
| 830 |
|
0 |
|a Methods and principles in medicinal chemistry ;
|v v. 54.
|
| 856 |
4 |
0 |
|u https://doi.org/10.1002/9783527654307
|z Full Text via HEAL-Link
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|a 92
|b DG1
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