These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

257 related articles for article (PubMed ID: 33079358)

  • 1. Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
    Tielker N; Eberlein L; Hessler G; Schmidt KF; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2021 Apr; 35(4):453-472. PubMed ID: 33079358
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK
    Tielker N; Tomazic D; Heil J; Kloss T; Ehrhart S; Güssregen S; Schmidt KF; Kast SM
    J Comput Aided Mol Des; 2016 Nov; 30(11):1035-1044. PubMed ID: 27554666
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
    Bannan CC; Burley KH; Chiu M; Shirts MR; Gilson MK; Mobley DL
    J Comput Aided Mol Des; 2016 Nov; 30(11):927-944. PubMed ID: 27677750
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
    Işık M; Bergazin TD; Fox T; Rizzi A; Chodera JD; Mobley DL
    J Comput Aided Mol Des; 2020 Apr; 34(4):335-370. PubMed ID: 32107702
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.
    Tielker N; Tomazic D; Eberlein L; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2020 Apr; 34(4):453-461. PubMed ID: 31981015
    [TBL] [Abstract][Full Text] [Related]  

  • 6. SAMPL7 physical property prediction from EC-RISM theory.
    Tielker N; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2021 Aug; 35(8):933-941. PubMed ID: 34278539
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Overview of the SAMPL6 pK
    Işık M; Rustenburg AS; Rizzi A; Gunner MR; Mobley DL; Chodera JD
    J Comput Aided Mol Des; 2021 Feb; 35(2):131-166. PubMed ID: 33394238
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
    Rustenburg AS; Dancer J; Lin B; Feng JA; Ortwine DF; Mobley DL; Chodera JD
    J Comput Aided Mol Des; 2016 Nov; 30(11):945-958. PubMed ID: 27718028
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
    Klamt A; Eckert F; Reinisch J; Wichmann K
    J Comput Aided Mol Des; 2016 Nov; 30(11):959-967. PubMed ID: 27460058
    [TBL] [Abstract][Full Text] [Related]  

  • 11. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
    Luchko T; Blinov N; Limon GC; Joyce KP; Kovalenko A
    J Comput Aided Mol Des; 2016 Nov; 30(11):1115-1127. PubMed ID: 27585474
    [TBL] [Abstract][Full Text] [Related]  

  • 12. The SAMPL6 challenge on predicting aqueous pK
    Tielker N; Eberlein L; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2018 Oct; 32(10):1151-1163. PubMed ID: 30073500
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.
    Santos-Martins D; Fernandes PA; Ramos MJ
    J Comput Aided Mol Des; 2016 Nov; 30(11):1079-1086. PubMed ID: 27585473
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
    Işık M; Levorse D; Mobley DL; Rhodes T; Chodera JD
    J Comput Aided Mol Des; 2020 Apr; 34(4):405-420. PubMed ID: 31858363
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Partition coefficients for the SAMPL5 challenge using transfer free energies.
    Jones MR; Brooks BR; Wilson AK
    J Comput Aided Mol Des; 2016 Nov; 30(11):1129-1138. PubMed ID: 27646287
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
    Brini E; Paranahewage SS; Fennell CJ; Dill KA
    J Comput Aided Mol Des; 2016 Nov; 30(11):1067-1077. PubMed ID: 27632227
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. 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]  

  • 19. Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK
    Pickard FC; König G; Tofoleanu F; Lee J; Simmonett AC; Shao Y; Ponder JW; Brooks BR
    J Comput Aided Mol Des; 2016 Nov; 30(11):1087-1100. PubMed ID: 27646286
    [TBL] [Abstract][Full Text] [Related]  

  • 20. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
    Genheden S; Essex JW
    J Comput Aided Mol Des; 2016 Nov; 30(11):969-976. PubMed ID: 27460060
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.