{"product_id":"in-silico-modeling-and-its-applications-on-biomolecules-von-reaz-uddin-zaheer-ul-haq-und-pavel-a-petukhov","title":"In Silico Modeling and its Applications on Biomolecules","description":"\u003cp\u003eThe book provides a general introduction to advanced computational techniques applied in various stages of drug discovery. In particular, it focuses on molecular modeling, ligand- and structure-based drug design methods, and data mining in chemical informatics. Application side of this book deals with the development of the first structure-based three-dimensional quantitative structure-activity relationship (3D-QSAR) model of butyrylcholinesterase - a putative drug target for the treatment of Alzheimer's disease. The other part is comprised of detailed work conducted on 5-HT2C agonists. It describes pharmacophore modeling and 3D-QSAR studies. Comparative Molecular Field Analysis coupled with a genetic algorithm (CoMFA-GA) was carried out for aligned ligands. The last part describes the drug target MTB-Thymidine monophosphate kinase (TMPKMtub). The molecular modeling analyses resulted in identification of a cluster of water molecules that mediate key interactions between bound ligands and backbone atoms of the enzyme residues.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783844328233\"\u003e\u003ch3\u003eComputational Studies on Cholinesterase and Other Medicinally Important Enzymes\u003c\/h3\u003e\u003c\/div\u003e","brand":"Autorenwelt Shop","offers":[{"title":"Softcover - 9783844328233","offer_id":39470132756573,"sku":"9783844328233","price":68.0,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/8efbd5eb-03ef-4c78-b32b-272635832322.jpg?v=1757655533","url":"https:\/\/shop.autorenwelt.de\/products\/in-silico-modeling-and-its-applications-on-biomolecules-von-reaz-uddin-zaheer-ul-haq-und-pavel-a-petukhov","provider":"Autorenwelt Shop","version":"1.0","type":"link"}