Topological Indices and Related Descriptors in QSAR and QSPR, Devillers, James

Автор: Mercader, Andrew G.
Название: Chemometrics Applications and Research
ISBN: 1771881135 ISBN-13(EAN): 9781771881135
Издательство: Taylor&Francis
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Автор: Doucet, Jean Pierre , Panaye, Annick
Название: Three Dimensional QSAR
ISBN: 0367383160 ISBN-13(EAN): 9780367383169
Издательство: Taylor&Francis
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Описание:

As a result of new statistical and mathematical approaches, improved visualization tools, and recognition by international regulatory groups, quantitative structure-activity relationships (QSARs) now play important roles in pharmacology for the design of new drugs as well as in toxicology and ecotoxicology for hazard identification and risk assessment. Providing up-to-date coverage of the field, Three Dimensional QSAR: Applications in Pharmacology and Toxicology presents the most recent QSAR methods and illustrates their scope, advantages, and limitations.

Part I The first part of the book addresses CoMFA and related methods, such as CoMSIA, FLUFF, SOMFA. It also describes shape-, surface-, and volume-based approaches, including MSA, excluded volume, LIV, HASL, receptor surface model, COMPASS, and CoMSA.

Part II Focusing on methods that use 3D information, the second part covers autocorrelation methods, such as GRIND; similarity-based methods, including similarity matrices and quantum similarity indices; and quantitative spectroscopic data-activity relationships. Some applications in data mining are also explored.

Part III The third part deals with post-3D models. The authors discuss the adaptation of the receptor and simultaneous presence of several conformers or solvation mechanisms.

Part IV The final part presents receptor-related approaches as well as docking and free energy calculations, which are treated at various levels. This part concerns the extensive sampling of phase space and approximate methods, such as linear interaction energy, Poisson-Boltzmann, and generalized Born models. A case study covering several parallel approaches is also developed.

An appendix offers the basic principles of modeling and statistical tools routinely required in QSAR methodologies, includi

Автор: K.L. Kaiser
Название: QSAR in Environmental Toxicology - II
ISBN: 9401082464 ISBN-13(EAN): 9789401082464
Издательство: Springer
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Описание: Proceedings of the 2nd International Workshop on QSAR in Environmental Toxicology, held at McMaster University, Hamilton, Ontario, Canada, June 9-13, 1986

Автор: Mercader, Andrew G.
Название: Chemometrics Applications and Research
ISBN: 1774633876 ISBN-13(EAN): 9781774633878
Издательство: Taylor&Francis
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Автор: Kunal Roy
Название: Advances in QSAR Modeling
ISBN: 3319568493 ISBN-13(EAN): 9783319568492
Издательство: Springer
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Описание: The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included - two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Автор: Devillers, James
Название: Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases
ISBN: 1032339276 ISBN-13(EAN): 9781032339276
Издательство: Taylor&Francis
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Автор: C.G. Wermuth
Название: Trends in QSAR and Molecular Modelling 92
ISBN: 9072199138 ISBN-13(EAN): 9789072199133
Издательство: Springer
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Описание: Proceedings of the 9th European Symposium on Structure-Activity Relationships, September 7-11, 1992, Strasbourg, France