Handbook of Molecular Descriptors, Volume 11Wiley, 7 dec 2000 - 667 pagina's 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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Handbook of Molecular Descriptors Roberto Todeschini,Viviana Consonni Geen voorbeeld beschikbaar - 2008 |
Veelvoorkomende woorden en zinsdelen
acyclic adjacency matrix algorithm analysis aromatic atom number Balaban Bonchev bond order calculated centric charged partial surface Chem Chem.Inf chemical Chemistry coefficients compounds Comput connectivity indices correlation defined density derived distance degree distance matrix Diudea Drug Design edge distance eigenvalues electronegativity electronic substituent constants elements entries equal fragment function geometric graph invariants grid Gutman Hansch Hosoya hydrogen hydrogen-bond hydrophobic ID number ith atom Kier Kubinyi lipophilicity log₂ mean information content Mekenyan method molecular descriptors molecular geometry molecular graph molecular orbital molecular surface molecule number of atoms obtained parameters partial surface area path count polarity polarizability properties proposed QSAR QSPR Quantitative Structure-Activity Quantitative Structure-Activity Relationships quantum-chemical descriptors Randic regression resonance Schultz Struct.-Act Structure-Activity Relationships subgraph substituent substructure sum runs Szeged Taft topological distance topological index total number Trinajstic valence values variables vector vertex degree vertex distance Waals walk counts weighted WHIM descriptors Wiener index zero