{"product_id":"three-dimensional-qsar-applications-in-pharmacology-and-toxicology-9780367383169","title":"Three Dimensional QSAR: Applications in Pharmacology and Toxicology","description":"\u003cp\u003eAs 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, \u003cstrong\u003eThree Dimensional QSAR: Applications in Pharmacology and Toxicology\u003c\/strong\u003e presents the most recent QSAR methods and illustrates their scope, advantages, and limitations. \u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003cem\u003e\u003cstrong\u003ePart I\u003c\/strong\u003e \u003c\/em\u003eThe 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.\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003cem\u003e\u003cstrong\u003ePart II\u003c\/strong\u003e \u003c\/em\u003eFocusing 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.\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e\u003cem\u003ePart III\u003c\/em\u003e \u003c\/strong\u003eThe third part deals with post-3D models. The authors discuss the adaptation of the receptor and simultaneous presence of several conformers or solvation mechanisms.\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e\u003cem\u003ePart IV\u003c\/em\u003e \u003c\/strong\u003eThe 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.\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003eAn appendix offers the basic principles of modeling and statistical tools routinely required in QSAR methodologies, includi\u003c\/p\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eAuthor:\u003c\/b\u003e Jean Pierre Doucet,Annick Panaye\u003cbr\u003e\u003cb\u003ePublisher:\u003c\/b\u003e CRC Press\u003cbr\u003e\u003cb\u003ePublished:\u003c\/b\u003e 10\/21\/2019\u003cbr\u003e\u003cb\u003ePages:\u003c\/b\u003e 576\u003cbr\u003e\u003cb\u003eBinding Type:\u003c\/b\u003e Paperback\u003cbr\u003e\u003cb\u003eWeight:\u003c\/b\u003e 2.35lbs\u003cbr\u003e\u003cb\u003eSize:\u003c\/b\u003e 9.10h x 5.90w x 1.10d\u003cbr\u003e\u003cb\u003eISBN:\u003c\/b\u003e 9780367383169\u003cbr\u003e\u003cp\u003e\u003cb\u003eAbout the Author\u003c\/b\u003e\u003cbr\u003e\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eJean Pierre Doucet\u003c\/strong\u003e and \u003cstrong\u003eAnnick Panaye\u003c\/strong\u003e are both professors at Université Denis-Diderot, Paris, France. They have chaired several conferences and published numerous papers.\u003c\/p\u003e\u003cbr\u003e","brand":"CRC Press","offers":[{"title":"Paperback","offer_id":44911721676915,"sku":"9780367383169","price":152.81,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0555\/9255\/0515\/files\/img_3f502241-5bfe-482c-b453-3f6af2b47514.jpg?v=1777567657","url":"https:\/\/bookstorenmore.com\/products\/three-dimensional-qsar-applications-in-pharmacology-and-toxicology-9780367383169","provider":"Bookstore N More","version":"1.0","type":"link"}