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Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge.
J Comput Aided Mol Des. 2021 Jul;35(7):771-802. doi: 10.1007/s10822-021-00397-3. Epub 2021 Jun 24.
J Comput Aided Mol Des. 2021.
PMID: 34169394
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. Among authors: bergazin td.
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
Free PMC article.
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Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
Bergazin TD, Ben-Shalom IY, Lim NM, Gill SC, Gilson MK, Mobley DL.
Bergazin TD, et al.
J Comput Aided Mol Des. 2021 Feb;35(2):167-177. doi: 10.1007/s10822-020-00344-8. Epub 2020 Sep 24.
J Comput Aided Mol Des. 2021.
PMID: 32968887
Free PMC article.
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