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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model

Crossref DOI link: https://doi.org/10.1007/s10822-021-00394-6

Published Online: 2021-07-10

Published Print: 2021-07

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Viayna, Antonio https://orcid.org/0000-0002-2112-5828
Pinheiro, Silvana https://orcid.org/0000-0002-6909-1129
Curutchet, Carles https://orcid.org/0000-0002-0070-1208
Luque, F. Javier https://orcid.org/0000-0002-8049-3567
Zamora, William J. https://orcid.org/0000-0003-4029-4528
Funding

Funding for this research was provided by:

Barcelona Supercomputing Center (BCV-2020-1-0010)
License Information

Text and Data Mining valid from 2021-07-01

Version of Record valid from 2021-07-10
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Article History

Received: 23 February 2021

Accepted: 4 June 2021

First Online: 10 July 2021