Topological analogues

The strucmre of nortriptyline (18-1) depicted above in an admittedly biased projection suggested 4-aryl-1-aminotetralins as possible topological analogues by the formal opening of the seven-membered ring and then cyclizing the side chain. The preparation of the first of these agents starts with 4,4-diphenylbutyric acid (19-1). 

In a sense, MFTA may be viewed as a topological analogue of the CoMFA approach. 

The method of Molecular Field Topology Analysis is one of the hyperstucture-based QSAR techniques. It was proposed as a topological analogue of the CoMFA method because it is based on topological rather than spatial cilignment of structures [Zefirov et al, 1997a Palyulin et al, 2000]. 

The TT descriptor is a topological analogue of the 3D torsion angle, defined by four consecutively bonded atoms. The topological torsion is a short-range descriptor, that is, it is sensitive only to local changes in the molecule and is independent of the total number of atoms in the molecule. 

The first topological analogues of the P framework were prepared from EBDC clusters. The EBDC structure type was originally diseovered by Cou-couvanis and coworkers in the form of cluster 15, and a number of examples, both all-iron [Fc4S4]2 e.g. 4)4°>io2,io3 heterometallic [MFe3S4]2, (M = Mo, V, W e.g. 15 68,97,104 114 known. The EBDC structure eonsists of two... 

The bond quantum-connectivity indices based on weighted molecular graphs, are calculated in a similar way to that of their topological analogues [59, 60], They are defined as follows [54] ... 

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