Drug design: structure- and ligand-based approaches
Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include...
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| Weitere Verfasser: | , , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
Cambridge University Press
2010
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| Schlagworte: | |
| Online-Zugang: | BSB01 FHN01 Volltext |
| Zusammenfassung: | Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems |
| Beschreibung: | Title from publisher's bibliographic system (viewed on 05 Oct 2015) |
| Beschreibung: | 1 online resource (x, 274 pages) |
| ISBN: | 9780511730412 |
| DOI: | 10.1017/CBO9780511730412 |
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| 505 | 8 | |a 1. Progress and issues for computationally guided lead discovery and optimization / William L. Jorgensen -- Part I. Structural biology: 2. X-ray crystallography in the service of structure-based drug design / Gregory A. Petsko and Dagmar Ringe -- 3. Fragment-based structure-guided drug discovery : strategy, process, and lessons from human protein kinases / Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich -- 4. NMR in fragment-based drug discovery / Christopher A. Lepre, Peter J. Connolly, and Jonathan M. Moore -- Part II. Computational chemistry methodology: 5. Free energy calculations in structure-based drug design / Michael R. Shirts, David L. Mobley, and Scott P. Brown -- 6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations / Fangyu Ding and Carlos Simmerling -- 7. Docking : a domesday report / Martha S. Head -- 8. The role of quantum mechanics in structure-based drug design / Kenneth M. Merz, Jr. -- 9. Pharmacophore methods / Steven L. Dixon -- 10. QSAR in drug discovery / Alexander Tropsha -- 11. Predicting ADME properties in drug discovery William J. Egan; Part III. Applications to drug discovery: 12. Computer-aided drug design : a practical guide to protein-structure-based modeling / Charles H. Reynolds -- 13. Structure-based drug design case study : p38 / Arthur M. Doweyko -- 14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis / M. Katharine Holloway and Nigel J. Liverton -- 15. Purine nucleoside phosphorylases as targets for transition-state analogue design / Andrew S. Murkin and Vern L. Schramm -- 16. GPCR 3D modeling / Frank U. Axe -- 17. Structure-based design of potent glycogen phosphorylase inhibitors / Qiaolin Deng | |
| 520 | |a Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems | ||
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| 700 | 1 | |a Ringe, Dagmar |4 edt | |
| 700 | 1 | |a Reynolds, Charles H. |d 1957- |4 edt | |
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Datensatz im Suchindex
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| author2 | Merz, Kenneth M. 1959- Ringe, Dagmar Reynolds, Charles H. 1957- |
| author2_role | edt edt edt |
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| author_facet | Merz, Kenneth M. 1959- Ringe, Dagmar Reynolds, Charles H. 1957- |
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| contents | 1. Progress and issues for computationally guided lead discovery and optimization / William L. Jorgensen -- Part I. Structural biology: 2. X-ray crystallography in the service of structure-based drug design / Gregory A. Petsko and Dagmar Ringe -- 3. Fragment-based structure-guided drug discovery : strategy, process, and lessons from human protein kinases / Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich -- 4. NMR in fragment-based drug discovery / Christopher A. Lepre, Peter J. Connolly, and Jonathan M. Moore -- Part II. Computational chemistry methodology: 5. Free energy calculations in structure-based drug design / Michael R. Shirts, David L. Mobley, and Scott P. Brown -- 6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations / Fangyu Ding and Carlos Simmerling -- 7. Docking : a domesday report / Martha S. Head -- 8. The role of quantum mechanics in structure-based drug design / Kenneth M. Merz, Jr. -- 9. Pharmacophore methods / Steven L. Dixon -- 10. QSAR in drug discovery / Alexander Tropsha -- 11. Predicting ADME properties in drug discovery William J. Egan; Part III. Applications to drug discovery: 12. Computer-aided drug design : a practical guide to protein-structure-based modeling / Charles H. Reynolds -- 13. Structure-based drug design case study : p38 / Arthur M. Doweyko -- 14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis / M. Katharine Holloway and Nigel J. Liverton -- 15. Purine nucleoside phosphorylases as targets for transition-state analogue design / Andrew S. Murkin and Vern L. Schramm -- 16. GPCR 3D modeling / Frank U. Axe -- 17. Structure-based design of potent glycogen phosphorylase inhibitors / Qiaolin Deng |
| ctrlnum | (ZDB-20-CBO)CR9780511730412 (OCoLC)967604978 (DE-599)BVBBV043945061 |
| dewey-full | 615/.19 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 615 - Pharmacology and therapeutics |
| dewey-raw | 615/.19 |
| dewey-search | 615/.19 |
| dewey-sort | 3615 219 |
| dewey-tens | 610 - Medicine and health |
| discipline | Chemie / Pharmazie Medizin |
| doi_str_mv | 10.1017/CBO9780511730412 |
| format | Electronic eBook |
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| isbn | 9780511730412 |
| language | English |
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| spelling | Drug design structure- and ligand-based approaches edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds Cambridge Cambridge University Press 2010 1 online resource (x, 274 pages) txt rdacontent c rdamedia cr rdacarrier Title from publisher's bibliographic system (viewed on 05 Oct 2015) 1. Progress and issues for computationally guided lead discovery and optimization / William L. Jorgensen -- Part I. Structural biology: 2. X-ray crystallography in the service of structure-based drug design / Gregory A. Petsko and Dagmar Ringe -- 3. Fragment-based structure-guided drug discovery : strategy, process, and lessons from human protein kinases / Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich -- 4. NMR in fragment-based drug discovery / Christopher A. Lepre, Peter J. Connolly, and Jonathan M. Moore -- Part II. Computational chemistry methodology: 5. Free energy calculations in structure-based drug design / Michael R. Shirts, David L. Mobley, and Scott P. Brown -- 6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations / Fangyu Ding and Carlos Simmerling -- 7. Docking : a domesday report / Martha S. Head -- 8. The role of quantum mechanics in structure-based drug design / Kenneth M. Merz, Jr. -- 9. Pharmacophore methods / Steven L. Dixon -- 10. QSAR in drug discovery / Alexander Tropsha -- 11. Predicting ADME properties in drug discovery William J. Egan; Part III. Applications to drug discovery: 12. Computer-aided drug design : a practical guide to protein-structure-based modeling / Charles H. Reynolds -- 13. Structure-based drug design case study : p38 / Arthur M. Doweyko -- 14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis / M. Katharine Holloway and Nigel J. Liverton -- 15. Purine nucleoside phosphorylases as targets for transition-state analogue design / Andrew S. Murkin and Vern L. Schramm -- 16. GPCR 3D modeling / Frank U. Axe -- 17. Structure-based design of potent glycogen phosphorylase inhibitors / Qiaolin Deng Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems Drugs / Design Drugs / Structure-activity relationships Merz, Kenneth M. 1959- edt Ringe, Dagmar edt Reynolds, Charles H. 1957- edt Erscheint auch als Druckausgabe 978-0-521-88723-6 Erscheint auch als Druckausgabe 978-1-107-47591-5 https://doi.org/10.1017/CBO9780511730412 Verlag URL des Erstveröffentlichers Volltext |
| spellingShingle | Drug design structure- and ligand-based approaches 1. Progress and issues for computationally guided lead discovery and optimization / William L. Jorgensen -- Part I. Structural biology: 2. X-ray crystallography in the service of structure-based drug design / Gregory A. Petsko and Dagmar Ringe -- 3. Fragment-based structure-guided drug discovery : strategy, process, and lessons from human protein kinases / Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich -- 4. NMR in fragment-based drug discovery / Christopher A. Lepre, Peter J. Connolly, and Jonathan M. Moore -- Part II. Computational chemistry methodology: 5. Free energy calculations in structure-based drug design / Michael R. Shirts, David L. Mobley, and Scott P. Brown -- 6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations / Fangyu Ding and Carlos Simmerling -- 7. Docking : a domesday report / Martha S. Head -- 8. The role of quantum mechanics in structure-based drug design / Kenneth M. Merz, Jr. -- 9. Pharmacophore methods / Steven L. Dixon -- 10. QSAR in drug discovery / Alexander Tropsha -- 11. Predicting ADME properties in drug discovery William J. Egan; Part III. Applications to drug discovery: 12. Computer-aided drug design : a practical guide to protein-structure-based modeling / Charles H. Reynolds -- 13. Structure-based drug design case study : p38 / Arthur M. Doweyko -- 14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis / M. Katharine Holloway and Nigel J. Liverton -- 15. Purine nucleoside phosphorylases as targets for transition-state analogue design / Andrew S. Murkin and Vern L. Schramm -- 16. GPCR 3D modeling / Frank U. Axe -- 17. Structure-based design of potent glycogen phosphorylase inhibitors / Qiaolin Deng Drugs / Design Drugs / Structure-activity relationships |
| title | Drug design structure- and ligand-based approaches |
| title_auth | Drug design structure- and ligand-based approaches |
| title_exact_search | Drug design structure- and ligand-based approaches |
| title_full | Drug design structure- and ligand-based approaches edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds |
| title_fullStr | Drug design structure- and ligand-based approaches edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds |
| title_full_unstemmed | Drug design structure- and ligand-based approaches edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds |
| title_short | Drug design |
| title_sort | drug design structure and ligand based approaches |
| title_sub | structure- and ligand-based approaches |
| topic | Drugs / Design Drugs / Structure-activity relationships |
| topic_facet | Drugs / Design Drugs / Structure-activity relationships |
| url | https://doi.org/10.1017/CBO9780511730412 |
| work_keys_str_mv | AT merzkennethm drugdesignstructureandligandbasedapproaches AT ringedagmar drugdesignstructureandligandbasedapproaches AT reynoldscharlesh drugdesignstructureandligandbasedapproaches |