BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

242 related articles for article (PubMed ID: 32002781)

  • 21. Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge.
    Wang S; Riniker S
    J Comput Aided Mol Des; 2020 Apr; 34(4):393-403. PubMed ID: 31745704
    [TBL] [Abstract][Full Text] [Related]  

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

  • 23. Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields.
    Ding Y; Xu Y; Qian C; Chen J; Zhu J; Huang H; Shi Y; Huang J
    J Comput Aided Mol Des; 2020 Apr; 34(4):421-435. PubMed ID: 31960252
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Predicting Octanol-Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?
    Kundi V; Ho J
    J Phys Chem B; 2019 Aug; 123(31):6810-6822. PubMed ID: 31343883
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Prediction of octanol-air partition coefficients for PCBs at different ambient temperatures based on the solvation free energy and the dimer ratio.
    Li W; Ding G; Gao H; Zhuang Y; Gu X; Peijnenburg WJGM
    Chemosphere; 2020 Mar; 242():125246. PubMed ID: 31704525
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Evaluation of log P, pK
    Bergazin TD; Tielker N; Zhang Y; Mao J; Gunner MR; Francisco K; Ballatore C; Kast SM; Mobley DL
    J Comput Aided Mol Des; 2021 Jul; 35(7):771-802. PubMed ID: 34169394
    [TBL] [Abstract][Full Text] [Related]  

  • 27. A deep learning approach for the blind logP prediction in SAMPL6 challenge.
    Prasad S; Brooks BR
    J Comput Aided Mol Des; 2020 May; 34(5):535-542. PubMed ID: 32002779
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Solvation free energies via alchemical simulations: let's get honest about sampling, once more.
    Procacci P
    Phys Chem Chem Phys; 2019 Jul; 21(25):13826-13834. PubMed ID: 31211310
    [TBL] [Abstract][Full Text] [Related]  

  • 29. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.
    Garrido NM; Queimada AJ; Jorge M; Macedo EA; Economou IG
    J Chem Theory Comput; 2009 Sep; 5(9):2436-46. PubMed ID: 26616624
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.
    Diaz-Rodriguez S; Bozada SM; Phifer JR; Paluch AS
    J Comput Aided Mol Des; 2016 Nov; 30(11):1007-1017. PubMed ID: 27565796
    [TBL] [Abstract][Full Text] [Related]  

  • 31. 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
    [TBL] [Abstract][Full Text] [Related]  

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

  • 33. Experimental determination of solvent-water partition coefficients and Abraham parameters for munition constituents.
    Liang Y; Kuo DTF; Allen HE; Di Toro DM
    Chemosphere; 2016 Oct; 161():429-437. PubMed ID: 27448756
    [TBL] [Abstract][Full Text] [Related]  

  • 34. 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; 31(10):867-876. PubMed ID: 28875361
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Electrochemical determination of partition coefficients of drugs.
    Kontturi K; Murtomäki L
    J Pharm Sci; 1992 Oct; 81(10):970-5. PubMed ID: 1432622
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Predicting partitioning from low density polyethylene to blood and adipose tissue by linear solvation energy relationship models.
    Ulrich N; Böhme A; Strobel AB; Egert T
    J Biomed Mater Res B Appl Biomater; 2023 Dec; 111(12):2044-2054. PubMed ID: 37498141
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.
    Huang W; Blinov N; Kovalenko A
    J Phys Chem B; 2015 Apr; 119(17):5588-97. PubMed ID: 25844645
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.
    Falcioni F; Kalayan J; Henchman RH
    J Comput Aided Mol Des; 2021 Jul; 35(7):831-840. PubMed ID: 34244906
    [TBL] [Abstract][Full Text] [Related]  

  • 39. QSPR models for predicting generator-column-derived octanol/water and octanol/air partition coefficients of polychlorinated biphenyls.
    Yuan J; Yu S; Zhang T; Yuan X; Cao Y; Yu X; Yang X; Yao W
    Ecotoxicol Environ Saf; 2016 Jun; 128():171-80. PubMed ID: 26943944
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substances.
    Nikitin A
    J Comput Aided Mol Des; 2020 Apr; 34(4):437-441. PubMed ID: 31768728
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 13.