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Journal Abstract Search

385 related items for PubMed ID: 26142695

  • 1. Computational prediction of octanol-water partition coefficient based on the extended solvent-contact model.
    Kim T, Park H.
    J Mol Graph Model; 2015 Jul; 60():108-17. PubMed ID: 26142695
    [Abstract] [Full Text] [Related]

  • 2. Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.
    Chung KC, Park H.
    J Comput Aided Mol Des; 2016 Nov; 30(11):1019-1033. PubMed ID: 27448686
    [Abstract] [Full Text] [Related]

  • 3. Comparison of two simulation methods to compute solvation free energies and partition coefficients.
    Yang L, Ahmed A, Sandler SI.
    J Comput Chem; 2013 Feb 05; 34(4):284-93. PubMed ID: 23109246
    [Abstract] [Full Text] [Related]

  • 4. A partition coefficient calculation method with the SFED model.
    In Y, Chai HH, No KT.
    J Chem Inf Model; 2005 Feb 05; 45(2):254-63. PubMed ID: 15807486
    [Abstract] [Full Text] [Related]

  • 5. A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.
    Arslan E, Findik BK, Aviyente V.
    J Comput Aided Mol Des; 2020 Apr 05; 34(4):463-470. PubMed ID: 31939104
    [Abstract] [Full Text] [Related]

  • 6. Quantitative structure-property relationship study of n-octanol-water partition coefficients of some of diverse drugs using multiple linear regression.
    Ghasemi J, Saaidpour S.
    Anal Chim Acta; 2007 Dec 05; 604(2):99-106. PubMed ID: 17996529
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  • 7. Analyses of the partition coefficient, log P, using ab initio MO parameter and accessible surface area of solute molecules.
    Chuman H, Mori A, Tanaka H, Yamagami C, Fujita T.
    J Pharm Sci; 2004 Nov 05; 93(11):2681-97. PubMed ID: 15389676
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  • 8. Extended solvent-contact model for protein solvation: test cases for dipeptides.
    Choi H, Kang H, Park H.
    J Mol Graph Model; 2013 May 05; 42():50-9. PubMed ID: 23548585
    [Abstract] [Full Text] [Related]

  • 9. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
    Fan S, Iorga BI, Beckstein O.
    J Comput Aided Mol Des; 2020 May 05; 34(5):543-560. PubMed ID: 31960254
    [Abstract] [Full Text] [Related]

  • 10. Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.
    Park H.
    J Comput Aided Mol Des; 2014 Mar 05; 28(3):175-86. PubMed ID: 24554191
    [Abstract] [Full Text] [Related]

  • 11. Accurate and efficient generalized born model based on solvent accessibility: derivation and application for LogP octanol/water prediction and flexible peptide docking.
    Totrov M.
    J Comput Chem; 2004 Mar 05; 25(4):609-19. PubMed ID: 14735578
    [Abstract] [Full Text] [Related]

  • 12. Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.
    Jones MR, Brooks BR.
    J Comput Aided Mol Des; 2020 May 05; 34(5):485-493. PubMed ID: 32002778
    [Abstract] [Full Text] [Related]

  • 13. iLOGP: a simple, robust, and efficient description of n-octanol/water partition coefficient for drug design using the GB/SA approach.
    Daina A, Michielin O, Zoete V.
    J Chem Inf Model; 2014 Dec 22; 54(12):3284-301. PubMed ID: 25382374
    [Abstract] [Full Text] [Related]

  • 14. COSMO-RS predictions of logP in the SAMPL7 blind challenge.
    Warnau J, Wichmann K, Reinisch J.
    J Comput Aided Mol Des; 2021 Jul 22; 35(7):813-818. PubMed ID: 34125358
    [Abstract] [Full Text] [Related]

  • 15. Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations.
    Liu K, Kokubo H.
    J Comput Aided Mol Des; 2019 Mar 22; 33(3):345-356. PubMed ID: 30603821
    [Abstract] [Full Text] [Related]

  • 16. Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus-Scrocco-Tomasi Continuum Solvation Calculations.
    Zamora WJ, Curutchet C, Campanera JM, Luque FJ.
    J Phys Chem B; 2017 Oct 26; 121(42):9868-9880. PubMed ID: 28957625
    [Abstract] [Full Text] [Related]

  • 17. Determination of solubilities and n-octanol/water partition coefficients and QSPR study for substituted phenols.
    Xie YJ, Liu H, Liu HX, Zhai ZC, Wang ZY.
    Bull Environ Contam Toxicol; 2008 Apr 26; 80(4):319-23. PubMed ID: 18340399
    [Abstract] [Full Text] [Related]

  • 18. Hydrophobicity: is LogP(o/w) more than the sum of its parts?
    Eugene Kellogg G, Abraham DJ.
    Eur J Med Chem; 2000 Apr 26; 35(7-8):651-61. PubMed ID: 10960181
    [Abstract] [Full Text] [Related]

  • 19. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.
    Genheden S.
    J Comput Aided Mol Des; 2017 Oct 26; 31(10):867-876. PubMed ID: 28875361
    [Abstract] [Full Text] [Related]

  • 20. Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.
    Ogata K, Hatakeyama M, Nakamura S.
    Molecules; 2018 Feb 15; 23(2):. PubMed ID: 29462850
    [Abstract] [Full Text] [Related]

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