GETAWAY descriptors

D MoRSE desaiptor, radial distribution function (RDF code), WHIM descriptors, GETAWAY descriptors,... 

Examples of autocorrelation descriptors, which are derived from the molecular graph but exploit 3D spatial information, are GETAWAY descriptors, PEST Autocorrelation Descriptors and SWM signals. Other autocorrelation descriptors were derived from molecular shape field. 

A set of the GETAWAY descriptors Hqm, ixH. fsH. HIC, RARS, RCON, and REIG) was derived by applying some traditional matrix operators and concepts of information theory both to the molecular influence matrix H and to the influence/distance matrix R. Most of these descriptors are simply calculated only by the leverages used as the atomic weightings. 

The other set of GETAWAY descriptors consists of autocorrelation vectors obtained by doubleweighting the molecule atoms in such way as to account for atomic mass, polarizability, van der Waals volume, and electronegativity together with 3D information encoded by the elements of the molecular influence matrix H and influence/distance matrix R. 

Table Cl Some GETAWAY descriptors for the data set comprised of 22 N,N-dimethyl-a-bromo-phenetylamines (Appendix C — Set 2).

Entropy Descriptors (SHED), graph entropy, and some descriptors among the molecular complexity indices and the GETAWAY descriptors. 

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. 

Weighting schemes are used to generate several —> weighted matrices, from which topochemical indices are derived, and to directly calculate WHIM descriptors, autocorrelation descriptors, —> GETAWAY descriptors, RDF descriptors, —> 3D-MoRSE descriptors, BCUT... 

Consonni, V., Todeschini, R. and Pavan, M. (2002a) Structure/response correlations and similarity/ diversity analysis by GETAWAY descriptors. Part 1. Theory of the novel 3D molecular descriptors. 

Perez Gonzalez, M., Teran, C., Teijeira, M. and Gonzalez-Moa, M.J. (2005b) GETAWAY descriptors to predicting A2A adenosine receptors agonists. Eur. J. Med. Chem., 40, 1080-1086. 

---