Molecular Descriptors for Chemoinformatics
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
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¼ XA 2-methylpentane adjacency matrix analysis aromatic atom types autocorrelation Balaban Bonchev bond order calculated charge chemical chirality coefficient compounds connectivity indices correlation corresponding defined denoted derived distance degree distance matrix Diudea edge adjacency matrix edge distance eigenvalues electronegativity electronic elements energy equal fragments function graph invariants graph vertices Gutman hydrogen hydrogen-bond hydrophobic i¼1 XA ID number ij ¼ indices Ø interaction ith atom Ivanciuc Laplacian matrix linear lipophilicity matrix Ø molecular descriptors molecular geometry molecular orbital molecular surface molecule Moreover number of atoms number of graph obtained orbital pairs parameters path counts pharmacophore physico-chemical properties polar polarizability polynomial proposed QSAR quantum-chemical descriptors Randi regression row sum similarity/diversity steric structure subgraph substituent substituent constants substructure descriptors surface area Szeged topological distance topological index total number valence values variable vector vertex degree vertex distance vertex invariants Waals walk counts weighting scheme Wiener index XA i¼1 zero