ADMET & DMPK

ADMET & DMPK

Evaluation of log Po/w values of drugs from some molecular structure calculation software

Yazarlar: Juan M. Pallicer, Marti Roses, Clara Rafols, Elisabeth Bosch, Rosalia Pascual, Adriana Port

Cilt 2 , Sayı 2 , 2014 , Sayfalar 107-114

Konular:-

DOI:10.5599/admet.2.2.45

Anahtar Kelimeler:Lipophilicity of drugs,Lipophilicity prediction software

Özet: Predictive software packages to estimate the lipophilicity of molecules have become key tools in the new drug design. Six different well-known computational programs including the classical BioByte-clogP and the GALAS algorithm offered by ACDlabs were evaluated through a set of 103 drugs with different structures and functionalities. To evaluate the predictions accuracy, reliable experimental log Po/w values for the whole testing set were carefully selected. The best estimations are performed by GALAS/logP based on the fragmental method, corrected according to the similarity with compounds included in the software training set.

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@article{2014, title={Evaluation of log Po/w values of drugs from some molecular structure calculation software}, volume={2}, number={107–114}, publisher={ADMET & DMPK}, author={Juan M. Pallicer, Marti Roses, Clara Rafols, Elisabeth Bosch, Rosalia Pascual, Adriana Port}, year={2014} }
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Juan M. Pallicer, Marti Roses, Clara Rafols, Elisabeth Bosch, Rosalia Pascual, Adriana Port. (2014). Evaluation of log Po/w values of drugs from some molecular structure calculation software (Vol. 2). Vol. 2. ADMET & DMPK.
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Juan M. Pallicer, Marti Roses, Clara Rafols, Elisabeth Bosch, Rosalia Pascual, Adriana Port. Evaluation of Log Po/w Values of Drugs from Some Molecular Structure Calculation Software. no. 107–114, ADMET & DMPK, 2014.
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