Descriptor Shannon entropy

Morowitz information index, —> information index on size, —> information index on molecular symmetry, —> information index on amino acid composition, —> information index on molecular conformations, Bertz complexity index, —> Dosmorov complexity index, Bonchev complexity index, —> atomic information indices, —> dectropy index, —> information theoretic topological index, —> information layer index. Information indices are also the Shannon Entropy Descriptors (SHED), while some information indices are among the GETAWAY descriptors. 

Gregori-Puigjane, E. and Mestres, J. (2006) SHED Shannon entropy descriptors from topological feature distributions. /. Chem. Inf. Model., 46, 1615-1622. 

Molecular Field Topology Analysis, Molecular Shape Analysis, quantum-similarity. Shannon Entropy Descriptors, Electronic-Topological method. Compass method. Comparative... 

Stahura F, Godden JW, Xue L, Bajorath J. (2000) Distinguishing between natural products and synthetic molecules by descriptor Shannon entropy analysis and binary QSAR calculations. J Chem Inf Comput Sci 40 1245-1252. 

Godden, J. W., Stahura, F. L., Bajorath, J. (2000) Variabilities of molecular descriptors in compound databases revealed by Shannon entropy calculations. J Chem Inf Comput Sci 40, 796-800. 

Thus, this average noise descriptor expresses the difference between the Shannon entropies of the molecular one- and two-orbital probabilities,... 

Recently, an entropy-based approach has been introduced to compare the intrinsic and extrinsic variability of different descriptors, independent of their units and value ranges. The method was originally introduced in communication theory and is based on Shannon entropy, which calculates descriptor-entropy values using histogram representations. Shannon entropy is defined as ... 

Godden, J.W. and Bajorath, J. (2000) Shannon entropy a novel concept in molecular descriptor and diversity analysis. J. Mol. Graph. Model., 18, 73-76. 

Going beyond statistical analyses, information encoded in molecular descriptor value distributions in databases of natural or synthetic compounds was analyzed in quantitative terms by application of an entropy-based information-theoretic approach. - Descriptor value distributions, represented in histograms, can be reduced to their information content using Shannon entropy (SE) calculations. Differences in information content between databases can be quantified using differential SE (DSE) analysis. " An extension of this approach, SE-DSE analysis," makes it possible to classify molecular descriptors according to their relative information content in diverse databases and to identify those descriptors that are most responsive to systematic differences between compound databases. Figure... 

There are many papers in QSAR literature that describe the use of the discontinuous form of the Shannon entropy (Shannon 1948) as amolecular descriptor. This descriptor is computed using the values of certain other descriptors and Formula (4.34). In QSAR calculations, the Shannon entropy (SE) is considered a measure of diversity of descriptor values and it is usually called information content. 

In Eq. [5], SE ib is the Shannon entropy calculated from the aggregate set of compound sets A and B, whereas SE and SEg are the SE values for each of the two databases considered individually (of coimse, SSE values are typically used instead of SE). Therefore, DSE can be viewed as the increase or decrease in the overall descriptor variability due to complementary or synergistic information content of the individual databases involved. 

Among the Shannon entropy-related investigations referred to in the introductory sections, studies by Graham et al. on the information content of organic molecules are interesting to consider relative to our own works. This is because although we have focused on the analysis of descriptors to... 

Figure 9 Shannon entropy comparison. SE values of descriptors calculated for ACD compounds are plotted against corresponding values for the CH database. Region (A) includes descriptors with the highest SE, and region (B) those with the lowest SE. Off-diagonaP descriptors have the greatest difference in variability between the two databases.

Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations. 

Distinguishing Between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations. 

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