228 related articles for article (PubMed ID: 31981015)
1. 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]
2. 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]
3. 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]
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. Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
Zamora WJ; Pinheiro S; German K; Ràfols C; Curutchet C; Luque FJ
J Comput Aided Mol Des; 2020 Apr; 34(4):443-451. PubMed ID: 31776809
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. 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; 34(5):543-560. PubMed ID: 31960254
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.
Ouimet JA; Paluch AS
J Comput Aided Mol Des; 2020 May; 34(5):575-588. PubMed ID: 32002781
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. 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; 34(5):485-493. PubMed ID: 32002778
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. 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; 34(4):463-470. PubMed ID: 31939104
[TBL] [Abstract][Full Text] [Related]
14. LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules.
Guan D; Lui R; Matthews S
J Comput Aided Mol Des; 2020 May; 34(5):511-522. PubMed ID: 31939103
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. 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]
17. Prediction of n-octanol/water partition coefficients and acidity constants (pK
Viayna A; Pinheiro S; Curutchet C; Luque FJ; Zamora WJ
J Comput Aided Mol Des; 2021 Jul; 35(7):803-811. PubMed ID: 34244905
[TBL] [Abstract][Full Text] [Related]
18. SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
Riquelme M; Vöhringer-Martinez E
J Comput Aided Mol Des; 2020 Apr; 34(4):327-334. PubMed ID: 31960251
[TBL] [Abstract][Full Text] [Related]
19. Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
Krämer A; Hudson PS; Jones MR; Brooks BR
J Comput Aided Mol Des; 2020 May; 34(5):471-483. PubMed ID: 32060677
[TBL] [Abstract][Full Text] [Related]
20. Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents.
Zhang H; Jiang Y; Cui Z; Yin C
J Chem Inf Model; 2018 Aug; 58(8):1669-1681. PubMed ID: 30047730
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
