"Classical" and "magnetic" aromaticities as new descriptors for heteroaromatics in QSAR: Part 3 (1). principal properties for heteroaromatics
Caruso, L; Musumarra, G; Katritzky, AR
| HERO ID | 1483114 |
|---|---|
| Year | 1993 |
| Title | "Classical" and "magnetic" aromaticities as new descriptors for heteroaromatics in QSAR: Part 3 (1). principal properties for heteroaromatics |
| Authors | Caruso, L; Musumarra, G; Katritzky, AR |
| Volume | ACT RELAT |
| Page Numbers | 146-151 |
| Abstract | BIOSIS COPYRIGHT: BIOL ABS. A set of twentyfour monocyclic and benzo-fused heteroaromatics were multivariately characterized by five experimental aromaticity descriptors: one geometric, two energetic and two magnetic aromaticity scales. Two principal properties (PP), designated as "classical" and "magnetic" respectively, were calculated from the 5incipal components (PC) model explaining 79.5% of variance. The first PP was shown to be related to Ix' aromaticity scale, available for a wider set of heteroaromatics. The above PPs, together with other descriptors accounting for the position of attachment of the ring, may be used in developing strategies for selecting heteroaromatic moieties in experimental design aimed at the optimization of structures for pharmaceutical or toxicological testing. |
| Report Number | BIOSIS/93/31105 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Journal: QUANT STRUCT ISSN: |
| Is Public | Yes |
| Language Text | eng |
| Keyword | <?xml version="1.0" encoding="UTF-8"?><kw>Biochemical Studies-General</kw>; <?xml version="1.0" encoding="UTF-8"?><kw>Biophysics-Molecular Properties and Macromolecules</kw>; <?xml version="1.0" encoding="UTF-8"?><kw>Pharmacology-General</kw>; <?xml version="1.0" encoding="UTF-8"?><kw>Toxicology-General</kw> |