Handbook of Molecular Descriptors
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 has become 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 is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, 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, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
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2-methylpentane adjacency matrix analysis atom number atomic charge Balaban Bonchev bond order calculated centric index charged partial surface Chem chemical coefficients compounds connectivity indices considered correlation corresponding cyclic defined density derived distance matrix Diudea edge adjacency matrix edge distance eigenvalues electronegativity electronic substituent constants elements entries equal fragment function geometric graph invariants Gutman Hansch Hosoya hydrogen hydrogen-bond hydrophobic ID number interaction ith atom Ivanciuc Kier lipophilicity mean information content molecular descriptors molecular geometry molecular orbital molecular surface molecule number of atoms obtained parameters partial surface area path count polarity polarizability properties proposed QSAR Quantitative Quantitative Structure-Activity Relationships quantum-chemical descriptors Randic regression resonance self-returning walk solvation steric descriptors steric effects subgraph substituent substructure sum runs surface area descriptors symmetry Szeged Taft topological distance topological index topological information indices total number Trinajstic valence values variables vector vertex degree Waals walk counts weighted WHIM descriptors Wiener index Wiener matrix zero