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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1964 1
1987 1
1994 2
1995 2
1997 1
1998 2
1999 2
2000 1
2002 1
2003 5
2004 4
2005 3
2006 8
2007 3
2008 4
2009 3
2010 8
2011 7
2012 8
2013 7
2014 9
2015 7
2016 17
2017 9
2018 17
2019 25
2020 40
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Similar Articles for PMID: 30406372

182 results
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pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
Işık M, Levorse D, Rustenburg AS, Ndukwe IE, Wang H, Wang X, Reibarkh M, Martin GE, Makarov AA, Mobley DL, Rhodes T, Chodera JD. Işık M, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1117-1138. doi: 10.1007/s10822-018-0168-0. Epub 2018 Nov 7. J Comput Aided Mol Des. 2018. PMID: 30406372 Free PMC article.
SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies.
Selwa E, Kenney IM, Beckstein O, Iorga BI. Selwa E, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1203-1216. doi: 10.1007/s10822-018-0138-6. Epub 2018 Aug 6. J Comput Aided Mol Des. 2018. PMID: 30084080 Free PMC article.
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.
Pracht P, Wilcken R, Udvarhelyi A, Rodde S, Grimme S. Pracht P, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1139-1149. doi: 10.1007/s10822-018-0145-7. Epub 2018 Aug 23. J Comput Aided Mol Des. 2018. PMID: 30141103
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.
Prasad S, Huang J, Zeng Q, Brooks BR. Prasad S, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1191-1201. doi: 10.1007/s10822-018-0167-1. Epub 2018 Oct 1. J Comput Aided Mol Des. 2018. PMID: 30276503 Free PMC article.
The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory.
Tielker N, Eberlein L, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1151-1163. doi: 10.1007/s10822-018-0140-z. Epub 2018 Aug 2. J Comput Aided Mol Des. 2018. PMID: 30073500
Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge.
Zeng Q, Jones MR, Brooks BR. Zeng Q, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1179-1189. doi: 10.1007/s10822-018-0150-x. Epub 2018 Aug 20. J Comput Aided Mol Des. 2018. PMID: 30128926 Free PMC article.
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.
Gunner MR, Murakami T, Rustenburg AS, Işık M, Chodera JD. Gunner MR, et al. J Comput Aided Mol Des. 2020 May;34(5):561-573. doi: 10.1007/s10822-020-00280-7. Epub 2020 Feb 12. J Comput Aided Mol Des. 2020. PMID: 32052350 Free PMC article.
Overview of the SAMPL6 host-guest binding affinity prediction challenge.
Rizzi A, Murkli S, McNeill JN, Yao W, Sullivan M, Gilson MK, Chiu MW, Isaacs L, Gibb BC, Mobley DL, Chodera JD. Rizzi A, et al. J Comput Aided Mol Des. 2018 Oct;32(10):937-963. doi: 10.1007/s10822-018-0170-6. Epub 2018 Nov 10. J Comput Aided Mol Des. 2018. PMID: 30415285 Free PMC article.
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. Işık M, et al. J Comput Aided Mol Des. 2020 Apr;34(4):335-370. doi: 10.1007/s10822-020-00295-0. Epub 2020 Feb 27. J Comput Aided Mol Des. 2020. PMID: 32107702
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
Işık M, Levorse D, Mobley DL, Rhodes T, Chodera JD. Işık M, et al. J Comput Aided Mol Des. 2020 Apr;34(4):405-420. doi: 10.1007/s10822-019-00271-3. Epub 2019 Dec 19. J Comput Aided Mol Des. 2020. PMID: 31858363
182 results
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