Modeling the Octanol−Water Partition Coefficients by an Optimized Molecular Connectivity Index

A procedure that makes it possible to generate a coherent model for prediction of the octanol−water partition coefficient within the molecular connectivity formalism was put forward. The method is based on the optimization of weights for corresponding skeletal atoms and is similar to the method for...

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Veröffentlicht in:	Journal of chemical information and modeling 2005-07, Vol.45 (4), p.930-938
Hauptverfasser:	Soskic, Milan, Plavsic, Dejan
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Analytical chemistry Comparative analysis Models, Chemical Octanols - chemistry Optimization Solubility Water - chemistry
Online-Zugang:	Volltext
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