Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.
نویسندگان
چکیده
The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.
منابع مشابه
Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids
It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...
متن کاملMolecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls
Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (rcv(loo) = 0.9093) and in tra...
متن کاملEstimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index
A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-con...
متن کاملEffect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.
The octanol-water partition coefficient (logPow) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. Howeve...
متن کاملLogP: Octanol-water partition coefficient prediction from the OPERA (OPEn saR App) models
LogP: Octanol-water partition coefficient prediction from the OPERA (OPEn saR App) models. 1.2.Other related models: No related models 1.3.Software coding the model: OPERA V1.02 OPERA (OPEn (quantitative) structure-activity Relationship Application) is a standalone free and open source command line application. It provides a suite of QSAR models to predict physicochemical properties and environ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Acta poloniae pharmaceutica
دوره 64 4 شماره
صفحات -
تاریخ انتشار 2007