{"product_id":"quantum-chemical-reactivity-descriptors-in-computational-drug-design-von-nazmul-islam","title":"Quantum Chemical Reactivity Descriptors in Computational Drug Design","description":"\u003cp\u003eThe fundamental idea of chemistry is that the  physical and chemical properties of molecules are  determined in terms of their topological and  electronic structures. It is widely accepted that  the structural formula of an organic compound  contains all its chemical,biological and physical  properties coded in it.The drug- bacteria  interaction is nothing but simply a chemical  process. Many drug active molecules act by binding  specifically and all of the sites of a molecule are  not active. Drug- bacteria interaction takes place  not globally but locally.The QSAR  and QSPR are the attempts to correlate structural or  property descriptors of compounds with some of their  specific biological activity in terms of some  mathematical formulations.In this works, within the  paradigm of QSAR\/QSPR and using global and local  reactivity descriptors of DFT  and MO theory we have found a nice correlation  between theoretically computed and experimentally  determined drug activities.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783838372655\"\u003e\u003ch3\u003eOn the Applicability of the Quantum Chemical Reactivity Descriptors in Computational Drug Design\u003c\/h3\u003e\u003c\/div\u003e","brand":"Autorenwelt Shop","offers":[{"title":"Softcover - 9783838372655","offer_id":39499092590685,"sku":"9783838372655","price":49.0,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/569251ef-a60f-43e1-9e00-ee0461d1f10a.jpg?v=1769666695","url":"https:\/\/shop.autorenwelt.de\/en\/products\/quantum-chemical-reactivity-descriptors-in-computational-drug-design-von-nazmul-islam","provider":"Autorenwelt Shop","version":"1.0","type":"link"}