doi: 10.1016/j.bmcl.2003.12.024.
A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors
Affiliations
- PMID: 15012980
- DOI: 10.1016/j.bmcl.2003.12.024
Item in Clipboard
A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors
Bioorg Med Chem Lett.
.
Abstract
An artificial neural network based approach using Atomic5 fragmental descriptors has been developed to predict the octanol-water partition coefficient (logP). We used a pre-selected set of organic molecules from PHYSPROP database as training and test sets for a feedforward neural network. Results demonstrate the superiority of our non-linear model over the traditional linear method.
Similar articles
-
Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method.J Chem Inf Comput Sci. 2003 May-Jun;43(3):1077-84. doi: 10.1021/ci034006u. J Chem Inf Comput Sci. 2003. PMID: 12767167
-
Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.J Comput Chem. 2009 Nov 30;30(15):2455-65. doi: 10.1002/jcc.21243. J Comput Chem. 2009. PMID: 19360793
-
Modeling the octanol-water partition coefficients by an optimized molecular connectivity index.J Chem Inf Model. 2005 Jul-Aug;45(4):930-8. doi: 10.1021/ci050024v. J Chem Inf Model. 2005. PMID: 16045287
-
Separation methods for estimating octanol-water partition coefficients.J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Nov 25;797(1-2):3-19. doi: 10.1016/j.jchromb.2003.08.032. J Chromatogr B Analyt Technol Biomed Life Sci. 2003. PMID: 14630140 Review.
-
Correlation between octanol/water and liposome/water distribution coefficients and drug absorption of a set of pharmacologically active compounds.J Liposome Res. 2013 Jun;23(2):83-93. doi: 10.3109/08982104.2012.742539. Epub 2013 Mar 7. J Liposome Res. 2013. PMID: 23464986 Review.
Cited by
-
Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.J Comput Aided Mol Des. 2021 Jul;35(7):819-830. doi: 10.1007/s10822-021-00400-x. Epub 2021 Jun 28. J Comput Aided Mol Des. 2021. PMID: 34181200 Free PMC article.
-
ClassicalGSG: Prediction of log P using classical molecular force fields and geometric scattering for graphs.J Comput Chem. 2021 May 30;42(14):1006-1017. doi: 10.1002/jcc.26519. Epub 2021 Mar 30. J Comput Chem. 2021. PMID: 33786857 Free PMC article.
-
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water.J Chem Theory Comput. 2016 Aug 9;12(8):4015-24. doi: 10.1021/acs.jctc.6b00449. Epub 2016 Aug 1. J Chem Theory Comput. 2016. PMID: 27434695 Free PMC article.
-
Hydrophobicity--shake flasks, protein folding and drug discovery.Curr Top Med Chem. 2010;10(1):67-83. doi: 10.2174/156802610790232233. Curr Top Med Chem. 2010. PMID: 19929828 Free PMC article. Review.
-
Papain entrapment in alginate beads for stability improvement and site-specific delivery: physicochemical characterization and factorial optimization using neural network modeling.AAPS PharmSciTech. 2005 Sep 30;6(2):E209-22. doi: 10.1208/pt060231. AAPS PharmSciTech. 2005. PMID: 16353980 Free PMC article.
MeSH terms
Substances
LinkOut - more resources
Full Text Sources
