The combination of some constitutional descriptors (MW, structural fragments) and topological (MCI, bond connectivity index) and/or electro-topological descriptors led to correct estimations of Koc for a lot of organic compounds (r > 0.772; Table S7; Huuskonen, 2003; Lohninger, 1994; Schüürmann et al., 2006).
Constitutional Commissions, 1987 Constitution.
Although the 10 most important variables reflect mainly 2D information (constitutional, connectivity, information content and atom-centred fragments descriptors), the most common type of descriptors, with 40 variables, reflects 3D information (3D-MoRSE descriptors).
Two allelic microsatellite fragments (heterozygous) were detected in the constitutional DNA of patient ccf 97 after separation of P-labelled PCR products on denaturing acrylamide gel.
Thus a federal constitutional court, which in English exists as three weak fragments, becomes Bundesverfassungsgericht, a vast impregnable structure that is difficult to penetrate linguistically, like that Nazi castle in Where Eagles Dare.
To this end descriptors of different classes were calculated using Dragon 2.1 software (Talete S.r.1), as follows: geometrical descriptors, charge and aromaticity indices, constitutional descriptors, counts of functional groups and atom-centered fragments, empirical descriptors, and molecular properties.
More recently different chemical descriptors and fragments have been employed, including those that are constitutional, quantum mechanical, topological, geometrical, charge related, semi-empirical, thermodynamic, and so on.
They include (a) constitutional descriptors (atom and group counts); (b) functional groups, atom centered fragments; (c) topological, BCUTs, walk and path counts, autocorrelations, connectivity indices, information indices, topological charge indices, and eigenvalue-based indices.
The set of reactions (550) were extracted from the literature and were based on constitutional descriptors of the parent and daughter molecule taking into account the presence/absence of inhibiting fragments for each transformation reaction.
