Ghose-Crippen approach

The group of Grippen [40, 61-63] has described the development of a purely atom-based procedure, which exclusively applies atomic contributions and avoids correction factors  

Log P calculation for quinidine with the atom contribution method according to Ghose and Crippen. R group connected to C X heteroatom = double bond aromatic bond aromatic single bond (e.g. C=N in pyrrole) subscripts give the hybridization state and superscripts the formal oxidization number. For the quinidine structure see Fig. 14.1. 

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Tab. 14.4 LogP calculation for quinidine via the Ghose-Crippen approach.

Ghose, A. K., Crippen, G. M. The distance geometry approach to modeling receptor sites In Comprehensive Medicinal Chemistry. The Rational Design, Mechanistic Study and Therapeutic Application of Chemical Compounds, Hansch, C.,... 

Ghose, A.K. and Crippen, G.M. (1990). The Distance Geometry Approach to Modeling Receptor Sites. In Quantitative Drug Design. Vol. 4 (Ramsden, C.A., ed.), Pergamon Press, Oxford (UK), pp. 715-733. 

Ghose and Crippen [89] first worked on this approach on a more theoretical basis. Later, Smellie et al. [90] applied this methodology to real test cases. Billeter et al. [91] combined the description of molecules by distance constraints with an efficient algorithm for constrained optimization. 

Ghose and Crippen developed an alternative approach based on only 110 atomic fragments, but without losing accuracy (standard deviation around... 

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