By Roberto Todeschini, Viviana Consonni, Raimund Mannhold, Hugo Kubinyi, Hendrik Timmerman
Quantitative experiences on structure-activity and structure-property relationships are robust instruments in directed drug examine. lately, a number of innovations were built to signify and classify structural styles by way of molecular descriptors. It has develop into attainable not just to evaluate diversities or similarities of constitution databases, yet molecular descriptors additionally facilitate the identity of strength bioactive molecules from the quickly expanding variety of compound libraries. They even let for a managed de-novo layout of latest lead buildings.
this can be the main accomplished choice of molecular descriptors and provides a close overview from the origins of this study box as much as modern. This virtually orientated reference ebook provides a radical assessment of the various molecular descriptors representations and their corresponding molecular descriptors. All descriptors are indexed with their definition, symbols and labels, formulation, a few numerical examples, information and molecular graphs, whereas a variety of figures and tables relief comprehension of the definitions. Cross-references all through, an inventory of acronyms and notations permit quick access to the data had to resolve a selected study challenge. Examples of descriptor calculations in addition to tables of descriptor values for a collection of chosen reference compounds and an up to date reference checklist upload to the sensible worth of the e-book, making it a useful advisor for all these facing bioactive molecules in addition to for researchers.
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