Handbook of molecular descriptors (Methods and Principles in Medicinal Chemistry) - Tapa dura

Sinopsis

Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years. various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It became possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This handbook is the most comprehensive collection of molecular descriptors and presents a detailed review from the beginning of this research field to nowadays. This practically oriented reference book gives a thorough overview on the different molecular descriptors representations and the corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs. Numerous figures and tables improve the comprehension of the definitions. Cross references throughout the book, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book. It will be an invaluable guide for all those dealing with bioactive molecules as well as for those aimed to predict physico-chemical or environmental properties by models based on molecular descriptors. This book is written in such way to be also a powerful didactic tool for researchers.

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