Descriptor, atomic

Two other atomic properties have been used in the definition of atom type, thereby increasing its fuzziness relative to that in the ap and tt descriptors - atomic log P contribution (yielding hydrophobic pairs, hps, and torsions, hts) and partial atomic charges (charge pairs, cps, and charge torsions, cts). 

Table 4.17. Bond angles and NBO descriptors (atomic charge Qx, metal hybrid Yim, bond polarization [%po1mI and occupancy) for omx and omh bonds of OSH3X and IrF X compounds (X = H, F, Cl, Br, I)... 

ADRIANA.code Global physicochemical descriptors, size and shape descriptors, atom property-weighted 2D and 3D autocorrelations and RDF, surface property-weighted autocorrelations 1,244... 

A physical model usually predisposes to physicochemical descriptors, such as p/Ca, log P or molar volume for the whole molecule, or the equivalent descriptors for substituents on a common molecular framework. But different structures can have the same or similar property values, and we are interested in designing structures. So at some stage we must choose structural descriptors (atom types, substructural fragments, connections, or indices from molecular orbital calculations) or at least relate structure to property in order to design the appropriate structure. 

Molecular graph descriptor (atom, bond) without geometric constraint — ++... 

The use of receptor-relevant BCUT chemistry spaces from DiverseSolutions (DVS) [15-19] is discussed in section 3.1. This involves the use of a subset of descriptors (atomic/molecular properties) determined to be relevant to discriminate the diversity of a large set of molecules. This method, reported by Pearlman and Smith [19], can be considered as a type of relative similarity and diversity, where the subset of properties that are... 

Molecular graph descriptor (atom, bond) with geometric constraint, e.g., a phenol group facing a parallel benzenoid system within a distance of 2-4 A + + +... 

Local Descriptors (atomic descriptors) run over all pairs of a predefined atom with every other atom. 

Together with steric and electronic descriptors, atom-type autocorrelation descriptors, namely, TDB-atom type descriptors I, are defined as... 

Using group electronegativities as local invariants electronegativity-based connectivity indices were proposed as molecular descriptors. Atomic electronegativities are also used in the definition of MARCH-INSIDE descriptors. 

One-Dimensional Descriptors Atomic Radial Distribution Functions... 

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